Identität

Upadacitinib Impurity 9

Nicht angegeben · C29H29N5O4S

01Identität

Lazychem ID	LC-33516
CAS RN	Nicht angegeben
PubChem CID	162445263
Molecular formula	C29H29N5O4S
Molecular weight	543.6 g/mol
IUPAC name	benzyl (3S,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxylate
InChIKey	MCBXXQJEBJJFFW-ISKFKSNPSA-N

02Struktur und Stereochemie

Two-dimensional chemical structure of Upadacitinib Impurity 9 — Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 6 rings, includes aromatic atoms, includes aliphatic carbon, has 2 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres	2
Ring count	6
Secondary amines	0
Tertiary amines	0

SMILES	CC[C@@H]1CN(C[C@H]1C2=CN=C3N2C4=C(N=C3)N(C=C4)S(=O)(=O)C5=CC=C(C=C5)C)C(=O)OCC6=CC=CC=C6
InChI	Nicht angegeben

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

2 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.