Identita

Upadacitinib Impurity 133

Neuvedeno · C18H21F3N6O

01Identita

Lazychem ID	LC-33790
CAS RN	Neuvedeno
PubChem CID	154694807
Molecular formula	C18H21F3N6O
Molecular weight	394.4 g/mol
IUPAC name	(3S,4R)-3-ethyl-N-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
InChIKey	PBQCVIBPRFFVPN-NEPJUHHUSA-N

02Struktura a stereochemie

Two-dimensional chemical structure of Upadacitinib Impurity 133 — Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aromatic atoms, includes aliphatic carbon, has 2 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres	2
Ring count	4
Secondary amines	0
Tertiary amines	0

SMILES	CC[C@@H]1CN(C[C@@H]1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)N(C)CC(F)(F)F
InChI	Neuvedeno

03Stereochemistry

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

Defined centres2Structure assigned

Unassigned centres0Structure unspecified

Assignment statusFully assignedExact published identity

Tetrahedral upper bound≤ 4Before symmetry reduction

Published same-connectivity configurations

1 record

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.