Chemical identity

Upadacitinib Enantiomer Impurity

CAS 1310726-59-0 · C17H19F3N6O

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-30404
PubChem CID67998771
NameUpadacitinib Enantiomer Impurity
CAS RN1310726-59-0
Molecular formulaC17H19F3N6O
Molecular weight380.38 g/mol
IUPAC name(3R,4S)-3-Ethyl-4-(3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
InChIKeyWYQFJHHDOKWSHR-WDEREUQCSA-N

02Structure identifiers

2D structurePubChem CID 67998771
2D structure: Upadacitinib Enantiomer Impurity, CAS 1310726-59-0
Structure of Upadacitinib Enantiomer Impurity (CAS 1310726-59-0). LazyChem record. Source identity: PubChem CID 67998771. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC17H19F3N6O
InChIKeyWYQFJHHDOKWSHR-WDEREUQCSA-N
Ring count4
Defined stereocentres2
Unassigned stereocentres0
SMILESCC[C@H]1CN(C[C@H]1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H19F3N6O/c1-2-10-7-25(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/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m0/s1

03Stereochemistry

The published structure contains 2 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres22D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4Before symmetry reduction

Published same-connectivity configurations

3 records

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESCAS 1310726-59-0 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 1310726-59-0 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Upadacitinib

View API and impurity family

Other names

No synonyms are listed.

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources