Identita

Upadacitinib Impurity 13

Neuvedeno · C27H33N5O5

01Identita

Lazychem ID	LC-32763
CAS RN	Neuvedeno
PubChem CID	171935236
Molecular formula	C27H33N5O5
Molecular weight	507.6 g/mol
IUPAC name	benzyl (3S,4R)-3-ethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-(5H-pyrrolo[2,3-b]pyrazin-2-yl)amino]acetyl]pyrrolidine-1-carboxylate
InChIKey	KDRLYHOFOQLJFV-UXHICEINSA-N

02Struktura a stereochemie

Two-dimensional chemical structure of Upadacitinib Impurity 13 — 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. 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]1C(=O)CN(C2=CN=C3C(=N2)C=CN3)C(=O)OC(C)(C)C)C(=O)OCC4=CC=CC=C4
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.