Analyte Name

Upadacitinib-D2,15N

Molecular Formula

C17 D2 H17 F3 15N N5 O

Molecular Weight

383.373

Accurate Mass

383.167

SMILES

O=C(N1C[C@@H]([C@@H](C1)CC)C2=CN=C3N2C4=C(N=C3)NC=C4)[15NH]C([2H])([2H])C(F)(F)F

InChI

InChI=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+/m1/s1/i9D2,24+1

IUPAC

(3S,4R)-N-(1,1-dideuterio-2,2,2-trifluoroethyl)-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-(15N)carboxamide

Unlabelled CAS Number

1310726-60-3

SIL Type

Nitrogen, Deuterium

Country of Origin

CANADA

Product Type

Stable Isotope Labelled; API

Product Format

Neat

API Family

Upadacitinib