ChemSpider 2D Image | itacitinib | C26H23F4N9O


  • Molecular FormulaC26H23F4N9O
  • Average mass553.514 Da
  • Monoisotopic mass553.196167 Da
  • ChemSpider ID35033258

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1-{1-[3-Fluor-2-(trifluormethyl)isonicotinoyl]-4-piperidinyl}-3-[4-(1H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidinyl)acetonitril [German] [ACD/IUPAC Name]
(1-{1-[3-Fluoro-2-(trifluoromethyl)isonicotinoyl]-4-piperidinyl}-3-[4-(1H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidinyl)acetonitrile [ACD/IUPAC Name]
(1-{1-[3-Fluoro-2-(trifluorométhyl)isonicotinoyl]-4-pipéridinyl}-3-[4-(1H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azétidinyl)acétonitrile [French] [ACD/IUPAC Name]
1334298-90-6 [RN]
3-Azetidineacetonitrile, 1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]carbonyl]-4-piperidinyl]-3-[4-(1H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]- [ACD/Index Name]
itacitinib [INN] [USAN]
itacitinib [Spanish] [INN]
itacitinib [French] [INN]
itacitinibum [Latin] [INN]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Itacitinib (INCB039110) is an oral selective JAK1 inhibitor.;Target: JAK1;In vitro: Itacitinib is an inhibitor of the Janus kinases (JAKs) with selectivity for JAK1. Itacitinib potently inhibits OCT2-mediated uptake of creatinine as well as MATE1-/MATE2-K-mediated efflux of creatinine. Itacitinib causes a dose-dependent decrease in transcellular transport of creatinine with weaker net inhibition compared with the effects on individual transporters. MedChem Express HY-16997
      JAK MedChem Express HY-16997
      JAK/STAT Signaling; MedChem Express HY-16997

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 770.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.1±3.0 kJ/mol
Flash Point: 419.6±35.7 °C
Index of Refraction: 1.711
Molar Refractivity: 137.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.36
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.19
Polar Surface Area: 115 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 351.6±7.0 cm3

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