Upadacitinib-15N,d2

• CAT Number: I040227
• Molecular Formula: C17H17D2F3N515NO
• Molecular Weight: 383.37
• Purity: ≥95%
• Synonyms: (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
• 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
• InChIKey: WYQFJHHDOKWSHR-GEFHDYSMSA-N
• SMILES: CCC1CN(CC1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)NCC(F)(F)F

Upadacitinib-15N,d2 (ABT-494-15N,d2) is the deuterium-labeled Upadacitinib (HY-19569). Upadacitinib-15N,d2 (ABT-494) is a potent, orally active and selective Janus kinase 1 (JAK1) inhibitor (IC50=43 nM). Upadacitinib-15N,d2 (ABT-494) displays approximately 74 fold selective for JAK1 over JAK2 (200 nM) in cellular assays dependent on specific, relevant cytokines. Upadacitinib-15N,d2 (ABT-494) can be used for several autoimmune disorders research[1][2].
Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs[1].