UBROGEPANT TRIHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H26F3N5O3.3H2O
Molecular Weight	603.5895
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.O.O.C[C@@H]1[C@@H](C[C@H](NC(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)NC5=NC=CC=C45)C(=O)N1CC(F)(F)F)C6=CC=CC=C6

InChI

InChIKey=ZFHQRKNHABBCOO-MONFIQOXSA-N

InChI=1S/C29H26F3N5O3.3H2O/c1-16-20(17-6-3-2-4-7-17)11-22(26(39)37(16)15-29(30,31)32)35-25(38)19-10-18-12-28(13-23(18)34-14-19)21-8-5-9-33-24(21)36-27(28)40;;;/h2-10,14,16,20,22H,11-13,15H2,1H3,(H,35,38)(H,33,36,40);3*1H2/t16-,20-,22+,28+;;;/m1.../s1

HIDE SMILES / InChI

Molecular Formula	C29H26F3N5O3
Molecular Weight	549.5436
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

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

Substance Class	Chemical Created by `admin` on `Sat Dec 16 09:30:57 UTC 2023` Edited by `admin` on `Sat Dec 16 09:30:57 UTC 2023`
Record UNII	02S17TLD81
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

UBROGEPANT TRIHYDRATE

Common Name

English

MK-1602 TRIHYDRATE

Code

English

SPIRO(6H-CYCLOPENTA(B)PYRIDINE-6,3'-(3H)PYRROLO(2,3-B)PYRIDINE)-3-CARBOXAMIDE, 1',2',5,7-TETRAHYDRO-N-((3S,5S,6R)-6-METHYL-2-OXO-5-PHENYL-1-(2,2,2-TRIFLUOROETHYL)-3-PIPERIDINYL)-2'-OXO-, HYDRATE (1:3), (3'S)-

Systematic Name

English

(3'S)-N-((3S,5S,6R)-6-METHYL-2-OXO-5-PHENYL-1-(2,2,2-TRIFLUOROETHYL)PIPERIDIN-3-YL)-2'-OXO-1',2',5,7-TETRAHYDROSPIRO(CYCLOPENTA(B)PYRIDINE-6,3'-PYRROLO(2,3-B)PYRIDINE)-3-CARBOXAMIDE TRIHYDRATE

Systematic Name

English

Code System Code Type Description

FDA UNII

02S17TLD81

Created by admin on Sat Dec 16 09:30:57 UTC 2023 , Edited by admin on Sat Dec 16 09:30:57 UTC 2023

PRIMARY

SMS_ID

300000011962

Created by admin on Sat Dec 16 09:30:57 UTC 2023 , Edited by admin on Sat Dec 16 09:30:57 UTC 2023

PRIMARY

CAS

1488325-95-6

Created by admin on Sat Dec 16 09:30:57 UTC 2023 , Edited by admin on Sat Dec 16 09:30:57 UTC 2023

PRIMARY

PUBCHEM

131733699

Created by admin on Sat Dec 16 09:30:57 UTC 2023 , Edited by admin on Sat Dec 16 09:30:57 UTC 2023

PRIMARY

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