Analyte Name

N-Nitroso Upadacitinib

Molecular Formula

C17H18F3N7O2

Molecular Weight

409.37

Accurate Mass

409.15

SMILES

CC[C@H]1[C@H](CN(C1)C(NCC(F)(F)F)=O)C2=CN=C3C=NC(N(N=O)C=C4)=C4N23

InChI

InChI=1S/C17H18F3N7O2/c1-2-10-7-25(16(28)23-9-17(18,19)20)8-11(10)13-5-21-14-6-22-15-12(27(13)14)3-4-26(15)24-29/h3-6,10-11H,2,7-9H2,1H3,(H,23,28)/t10-,11+/m1/s1

IUPAC

(3S,4R)-3-ethyl-4-(3-nitroso-3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

Country of Origin

CANADA

Product Format

Neat