Identität

Upadacitinib impurity 85

Nicht angegeben · C22H23N5O2

01Identität

Lazychem ID	LC-35543
CAS RN	Nicht angegeben
PubChem CID	129119283
Molecular formula	C22H23N5O2
Molecular weight	389.4 g/mol
IUPAC name	benzyl (3S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate
InChIKey	WGODLIHFGCQOPO-TZHYSIJRSA-N

02Struktur und Stereochemie

Two-dimensional chemical structure of Upadacitinib impurity 85 — Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 5 rings, includes aromatic atoms, includes aliphatic carbon, has 1 defined stereocentre. These statements are calculated from the published structure string.

Defined stereocentres	1
Ring count	5
Secondary amines	0
Tertiary amines	0

SMILES	CC[C@@H]1CN(CC1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)OCC5=CC=CC=C5
InChI	Nicht angegeben

03Stereochemistry

The published structure contains 1 defined and 1 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres1Structure assigned

Unassigned centres1Structure unspecified

Assignment statusPartially 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.