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Details

Stereochemistry ACHIRAL
Molecular Formula C26H23F4N9O.C6H10O4
Molecular Weight 699.6553
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ITACITINIB ADIPATE

SMILES

OC(=O)CCCCC(O)=O.FC1=C(C=CN=C1C(F)(F)F)C(=O)N2CCC(CC2)N3CC(CC#N)(C3)N4C=C(C=N4)C5=NC=NC6=C5C=CN6

InChI

InChIKey=CEGWJIQFBNFMHQ-UHFFFAOYSA-N
InChI=1S/C26H23F4N9O.C6H10O4/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21;7-5(8)3-1-2-4-6(9)10/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35);1-4H2,(H,7,8)(H,9,10)

HIDE SMILES / InChI

Approval Year