UPADACITINIB HEMIHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	2C17H19F3N6O.H2O
Molecular Weight	778.7504
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.CC[C@@H]1CN(C[C@@H]1C2=CN=C3C=NC4=C(C=CN4)N23)C(=O)NCC(F)(F)F.CC[C@@H]5CN(C[C@@H]5C6=CN=C7C=NC8=C(C=CN8)N67)C(=O)NCC(F)(F)F

InChI

InChIKey=GJMQTRCDSIQEFK-SCDRJROZSA-N

InChI=1S/2C17H19F3N6O.H2O/c2*1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15;/h2*3-6,10-11,21H,2,7-9H2,1H3,(H,24,27);1H2/t2*10-,11+;/m11./s1

HIDE SMILES / InChI

Molecular Formula	C17H19F3N6O
Molecular Weight	380.3676
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
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 14:32:41 UTC 2023` Edited by `admin` on `Sat Dec 16 14:32:41 UTC 2023`
Record UNII	NEW4DV02U5
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

UPADACITINIB HEMIHYDRATE

Common Name

English

Upadacitinib hemihydrate [WHO-DD]

Common Name

English

1-PYRROLIDINECARBOXAMIDE, 3-ETHYL-4-(3H-IMIDAZO(1,2-A)PYRROLO(2,3-E)PYRAZIN-8-YL)-N-(2,2,2-TRIFLUOROETHYL)-, HYDRATE (2:1), (3S,4R)-

Common Name

English

UPADACITINIB HYDRATE [JAN]

Common Name

English

RINVOQ

Brand Name

English

Code System Code Type Description

FDA UNII

NEW4DV02U5