API0232586

Tofacitinib Citrate

Tofacitinib Citrate is a JAK inhibitor used for rheumatoid arthritis.

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Molecular Weight (g/mol)

504.5
Molecular Formula

C22H28N6O8
InChI

InChI=1S/C16H20N6O.C6H8O7/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,13+;/m1./s1
InChIKey

SYIKUFDOYJFGBQ-YLAFAASESA-N
SMILES

C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
IUPAC Name

2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
Exact Mass (Da)

504.19686187
Monoisotopic Mass (Da)

504.19686187

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