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Substance Name: Itacitinib adipate [USAN]
RN: 1334302-63-4
UNII: XZG407XE0Y
InChIKey: CEGWJIQFBNFMHQ-UHFFFAOYSA-N

Classification Code

  • Antineoplastic

Molecular Formula

  • C26-H23-F4-N9-O.C6-H10-O4

Molecular Weight

  • 699.6627
 
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Names and Synonyms

Name of Substance

  • Itacitinib adipate [USAN]

Synonyms

  • (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)acetonitrile monohexanedioate
  • INCB039110 adipate
  • Itacitinib adipate
  • UNII-XZG407XE0Y

Systematic Name

  • Hexanedioic acid, compd. with 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)-3-azetidineacetonitrile (1:1)

Registry Numbers

CAS Registry Number

  • 1334302-63-4

FDA UNII

  • XZG407XE0Y

System Generated Number

  • 1334302634

Structure Descriptors

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)

InChIKey

CEGWJIQFBNFMHQ-UHFFFAOYSA-N

Smiles

OC(=O)CCCCC(=O)O.Fc1c(ccnc1C(F)(F)F)C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56