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Chemical structure of Itacitinib adipate

GC36351

Itacitinib adipate

Also known as 2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;hexanedioic acid

Itacitinib adipate is an orally bioavailable and selective JAK1 inhibitor which has been tested for efficacy and safety in a phase II trial in myelofibrosis

ChemicalCAS1334302-63-4MW699.66FormulaC32H33F4N9O5
CAS number
1334302-63-4
Molecular weight
699.66
Formula
C32H33F4N9O5
Solubility
DMSO: ≥ 137·5 mg/mL (196·52 mM)
InChIKey
CEGWJIQFBNFMHQ-UHFFFAOYSA-N
Catalogue number
GC36351
Brand
GLPBIO
Computed properties PubChem CID 67390313 · TPSA 194 Ų · H-bond donors 3 · H-bond acceptors 15
TPSA
194 Ų
H-bond donors
3
H-bond acceptors
15
Rotatable bonds
10
Heavy atoms
50

SMILES C1CN(CCC1N2CC(C2)(CC#N)N3C=C(C=N3)C4=C5C=CNC5=NC=N4)C(=O)C6=C(C(=NC=C6)C(F)(F)F)F.C(CCC(=O)O)CC(=O)O

Computed descriptors from PubChem (CID 67390313), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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