Itacitinib
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
Molecular Identity
Itacitinib
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
PubChem CID: 53380437
2D Structure
Properties
C26H23F4N9O
Molecular Formula
553.50
Molecular Weight
g/mol
553.1962
Exact Mass
Da
1.6
XLogP
Drug-like (Lipinski: < 5)
120
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
11
H-Bond Acceptors
977
Complexity
SMILES
Canonical SMILES
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)FIsomeric SMILES
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)FSynonyms(20)
Itacitinib1334298-90-6INCB039110INCB-0391102-[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]acetonitrile19J3781LPMINCB-391103-Azetidineacetonitrile, 1-(1-((3-fluoro-2-(trifluoromethyl)-4-pyridinyl)carbonyl)-4-piperidinyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-2-(1-{1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl}-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)azetidin-3-yl)acetonitrileitacitinibum2-(1-(1-(3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl)piperidin-4-yl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)azetidin-3-yl)acetonitrile2-(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)acetonitrile3-Azetidineacetonitrile, 1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]carbonyl]-4-piperidinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-INCB 039110RefChem:792463
Data from PubChem (NCBI)
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