ChemSpider 2D Image | [(1S)-2,2-Difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]-4-pyrimidinyl}-3,8-diazabicyclo[3.2.1]oct-8-yl]methanone | C18H21F2N7O

[(1S)-2,2-Difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]-4-pyrimidinyl}-3,8-diazabicyclo[3.2.1]oct-8-yl]methanone

  • Molecular FormulaC18H21F2N7O
  • Average mass389.402 Da
  • Monoisotopic mass389.177551 Da
  • ChemSpider ID71107316

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(1S)-2,2-Difluorcyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]-4-pyrimidinyl}-3,8-diazabicyclo[3.2.1]oct-8-yl]methanon [German] [ACD/IUPAC Name]
[(1S)-2,2-Difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]-4-pyrimidinyl}-3,8-diazabicyclo[3.2.1]oct-8-yl]methanone [ACD/IUPAC Name]
[(1S)-2,2-Difluorocyclopropyl][(1R,5S)-3-{2-[(1-méthyl-1H-pyrazol-4-yl)amino]-4-pyrimidinyl}-3,8-diazabicyclo[3.2.1]oct-8-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-[2-[(1-methyl-1H-pyrazol-4-yl)amino]-4-pyrimidinyl]-3,8-diazabicyclo[3.2.1]oct-8-yl]- [ACD/Index Name]
[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
1883299-62-4 [RN]
4-[(1R,5S)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
Brepocitinib
MFCD31746619
PF-06700841

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 637.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.1±34.3 °C
Index of Refraction: 1.756
Molar Refractivity: 97.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.93
ACD/LogD (pH 5.5): -1.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.93
Polar Surface Area: 79 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 62.4±7.0 dyne/cm
Molar Volume: 238.5±7.0 cm3

Click to predict properties on the Chemicalize site


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