itacitinib Report issue

Small molecule Experimental
AACT ChEMBL DrugBank PubChem

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Chemistry

Mol. Mass

553.52

ALogP

3.6

Rule of 5

No

Rule of 3

No
Details
  • SMILES: Fc1c(ccnc1C(F)(F)F)C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56
  • InChIKey: KTBSXLIQKWEBRB-UHFFFAOYSA-N
    InChI=1S/C26H23F4N9O/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/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35)
  • Chirality: Achiral Molecule
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL3622820   ChEMBL
itacitinib

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