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Details

Stereochemistry ABSOLUTE
Molecular Formula 2C28H28F2N6O3.3H2O.H2O4S
Molecular Weight 1221.239
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of RIMEGEPANT SULFATE

SMILES

O.O.O.OS(O)(=O)=O.N[C@H]1[C@@H](CC[C@@H](OC(=O)N2CCC(CC2)N3C(=O)NC4=C3C=CC=N4)C5=C1C=CC=N5)C6=CC=CC(F)=C6F.N[C@H]7[C@@H](CC[C@@H](OC(=O)N8CCC(CC8)N9C(=O)NC%10=C9C=CC=N%10)C%11=C7C=CC=N%11)C%12=CC=CC(F)=C%12F

InChI

InChIKey=SOGUOEZRYKUOHR-CQZKMDJHSA-N
InChI=1S/2C28H28F2N6O3.H2O4S.3H2O/c2*29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37;1-5(2,3)4;;;/h2*1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37);(H2,1,2,3,4);3*1H2/t2*18-,22+,24-;;;;/m00..../s1

HIDE SMILES / InChI
Molecular Formula C28H28F2N6O3
Molecular Weight 534.5571
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 3 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED
Molecular Formula H2O4S
Molecular Weight 98.078
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE
Molecular Formula H2O
Molecular Weight 18.0153
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Sat Dec 16 08:28:39 UTC 2023
Edited
by admin
on Sat Dec 16 08:28:39 UTC 2023
Record UNII
1383NM3Q0H
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
RIMEGEPANT SULFATE
USAN   WHO-DD  
USAN  
Official Name English
RIMEGEPANT SULFATE [USAN]
Common Name English
1-PIPERIDINECARBOXYLIC ACID, 4-(2,3-DIHYDRO-2-OXO-1H-IMIDAZO(4,5-B)PYRIDIN-1-YL)-, (5S,6S,9R)-5-AMINO-6-(2,3-DIFLUOROPHENYL)-6,7,8,9-TETRAHYDRO-5H-CYCLOHEPTA(B)PYRIDIN-9-YL ESTER, SULFATE, HYDRATE (2:1:3)
Systematic Name English
NURTEC ODT
Brand Name English
Di{(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate}, monosulfate, trihydrate
Systematic Name English
RIMEGEPANT SULFATE [ORANGE BOOK]
Common Name English
Rimegepant sulfate [WHO-DD]
Common Name English
RIMEGEPANT HEMISULFATE SESQUIHYDRATE [MI]
Common Name English
RIMEGEPANT HEMISULFATE SESQUIHYDRATE
Common Name English
Classification Tree Code System Code
NCI_THESAURUS C241
Created by admin on Sat Dec 16 08:28:40 UTC 2023 , Edited by admin on Sat Dec 16 08:28:40 UTC 2023
Code System Code Type Description
ChEMBL
CHEMBL2178422
Created by admin on Sat Dec 16 08:28:40 UTC 2023 , Edited by admin on Sat Dec 16 08:28:40 UTC 2023
PRIMARY
RXCUI
2282322
Created by admin on Sat Dec 16 08:28:40 UTC 2023 , Edited by admin on Sat Dec 16 08:28:40 UTC 2023
PRIMARY
FDA UNII
1383NM3Q0H
Created by admin on Sat Dec 16 08:28:40 UTC 2023 , Edited by admin on Sat Dec 16 08:28:40 UTC 2023
PRIMARY
DRUG BANK
DBSALT002938
Created by admin on Sat Dec 16 08:28:40 UTC 2023 , Edited by admin on Sat Dec 16 08:28:40 UTC 2023
PRIMARY
CAS
1374024-48-2
Created by admin on Sat Dec 16 08:28:40 UTC 2023 , Edited by admin on Sat Dec 16 08:28:40 UTC 2023
PRIMARY
MERCK INDEX
m12192
Created by admin on Sat Dec 16 08:28:40 UTC 2023 , Edited by admin on Sat Dec 16 08:28:40 UTC 2023
PRIMARY
NCI_THESAURUS
C152221
Created by admin on Sat Dec 16 08:28:40 UTC 2023 , Edited by admin on Sat Dec 16 08:28:40 UTC 2023
PRIMARY
PUBCHEM
71586738
Created by admin on Sat Dec 16 08:28:40 UTC 2023 , Edited by admin on Sat Dec 16 08:28:40 UTC 2023
PRIMARY
EPA CompTox
DTXSID60160174
Created by admin on Sat Dec 16 08:28:40 UTC 2023 , Edited by admin on Sat Dec 16 08:28:40 UTC 2023
PRIMARY
USAN
ZZ-173
Created by admin on Sat Dec 16 08:28:40 UTC 2023 , Edited by admin on Sat Dec 16 08:28:40 UTC 2023
PRIMARY
DAILYMED
1383NM3Q0H
Created by admin on Sat Dec 16 08:28:40 UTC 2023 , Edited by admin on Sat Dec 16 08:28:40 UTC 2023
PRIMARY
SMS_ID
300000023334
Created by admin on Sat Dec 16 08:28:40 UTC 2023 , Edited by admin on Sat Dec 16 08:28:40 UTC 2023
PRIMARY
Related Record Type Details
Structure of RIMEGEPANT SULFATE ANHYDROUS
ANHYDROUS->SOLVATE
Related Record Type Details
Structure of AMYLENE HYDRATE
IMPURITY -> PARENT
Structure of 9-Tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydrocyclohepta[b]pyridin-5-one, (9R)-
IMPURITY -> PARENT
Structure of 9-((Triisopropylsilyl)oxy)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-one, (S)-
IMPURITY -> PARENT
Structure of Nicotinonitrile
IMPURITY -> PARENT
Structure of o-Fluoronitrobenzene
IMPURITY -> PARENT
Structure of 6-O-α-D-Glucopyranosyl-β-D-glucopyranose
IMPURITY -> PARENT
Structure of 7,8-Dihydro-5H-cyclohepta[b]pyridine-5,9(6H)-dione
IMPURITY -> PARENT
Structure of ETHYL 4-OXO-1-PIPERIDINECARBOXYLATE
IMPURITY -> PARENT
Structure of M-AMINOPYRIDINE
IMPURITY -> PARENT
Structure of 6-(2,3-Difluorophenyl)-6,7,8,9-tetrahydro-9-[[tris(1-methylethyl)silyl]oxy]-5H-cyclohepta[b]pyridin-5-one, (6S,9R)-
IMPURITY -> PARENT
Structure of 2,3-BIS(METHOXYCARBONYL)PYRIDINE
IMPURITY -> PARENT
Structure of (9S)-6,7,8,9-Tetrahydro-9-hydroxy-5H-cyclohepta[b]pyridin-5-one
IMPURITY -> PARENT
Structure of 6-(2,3-Difluorophenyl)-6,7,8,9-tetrahydro-9-[[tris(1-methylethyl)silyl]oxy]-5H-cyclohepta[b]pyridin-5-amine, (5S,6S,9R)-
IMPURITY -> PARENT
Structure of (9R)-6,7,8,9-Tetrahydro-9-hydroxy-5H-cyclohepta[b]pyridin-5-one
IMPURITY -> PARENT
Structure of 2,3-PYRIDINEDIAMINE
IMPURITY -> PARENT
Structure of 6-(2,3-Difluorophenyl)-6,7,8,9-tetrahydro-9-[[tris(1-methylethyl)silyl]oxy]-5H-cyclohepta[b]pyridin-5-one, (6R,9R)-
IMPURITY -> PARENT
Structure of 11-Fluoro-6,7-dihydro-5-[[tris(1-methylethyl)silyl]oxy]-5H-benzofuro[2′,3′:3,4]cyclohepta[1,2-b]pyridine, (5R)-
IMPURITY -> PARENT
Structure of Tri-tert-butylphosphine tetrafluoroborate
IMPURITY -> PARENT
Structure of ISOPROPYL CHLORIDE
IMPURITY -> PARENT
Structure of 1,1′-Bis(1,1-dimethylethyl) 4,4′-(2,3-pyridinediyldiimino)bis[1-piperidinecarboxylate]
IMPURITY -> PARENT
Structure of 5,6,7,8-Tetrahydro-5-hydroxy-9H-cyclohepta[b]pyridin-9-one
IMPURITY -> PARENT
Structure of 1,3-Dihydro-2H-imidazo[4,5-b]pyridin-2-one
IMPURITY -> PARENT
Structure of 4-PIPERIDONE
IMPURITY -> PARENT
Structure of 6-(2,3-Difluorophenyl)-6,7,8,9-tetrahydro-9-[[tris(1-methylethyl)silyl]oxy]-5H-cyclohepta[b]pyridin-5-one, (6R,9S)-
IMPURITY -> PARENT
Structure of BMS-973013
IMPURITY -> PARENT
Structure of Tri-tert-butylphosphine
IMPURITY -> PARENT
Structure of 9-Fluoro-5,6-dihydro-4-[[tris(1-methylethyl)silyl]oxy]-4H-8-oxa-3-azacyclohepta[jk]phenanthrene, (4R)-
IMPURITY -> PARENT
Structure of 6,8-Dimethyl 5,9-dihydroxy-7H-cyclohepta[b]pyridine-6,8-dicarboxylate
IMPURITY -> PARENT
Structure of 2-CHLORO-3-PYRIDYLAMINE
IMPURITY -> PARENT
Structure of MESITYL OXIDE
IMPURITY -> PARENT
Structure of 2,5-Difluorobromobenzene
IMPURITY -> PARENT
Structure of 2,5-PYRIDINEDIAMINE
IMPURITY -> PARENT
Structure of Ethyl 4-[(2-aminopyridin-3-yl)amino]piperidine-1-carboxylate
IMPURITY -> PARENT
Structure of 1,1,1-Tris(1-methylethyl)silanol
IMPURITY -> PARENT
Structure of 1,2-DIFLUOROBENZENE
IMPURITY -> PARENT
Structure of 1,3-Dihydro-1-[1-(1H-imidazol-1-ylcarbonyl)-4-piperidinyl]-2H-imidazo[4,5-b]pyridin-2-one
IMPURITY -> PARENT
Structure of O-CHLORONITROBENZENE
IMPURITY -> PARENT
Structure of 1-Bromo-2,3-difluorobenzene
IMPURITY -> PARENT
Structure of Ethyl 4-(2,3-dihydro-2-oxo-1H-imidazo[4,5-b]pyridin-1-yl)-1-piperidinecarboxylate
IMPURITY -> PARENT
Structure of 2-FLUOROANILINE
IMPURITY -> PARENT
Structure of 1-(tert-Butoxycarbonyl)-4-oxopiperidine
IMPURITY -> PARENT
Structure of 2-Amino-3-[[1-(tert-butoxycarbonyl)piperidin-4-yl]amino]pyridine
IMPURITY -> PARENT
Structure of 3,4-Difluorobromobenzene
IMPURITY -> PARENT
Structure of BMS-946030
IMPURITY -> PARENT
Structure of DIMETHYL GLUTARATE
IMPURITY -> PARENT
Structure of 4-Oxo-1-piperidinecarboxylic acid
IMPURITY -> PARENT
Structure of N-4-Piperidinyl-2,3-pyridinediamine
IMPURITY -> PARENT
Related Record Type Details
Structure of RIMEGEPANT
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