ChemSpider 2D Image | N~2~-{5-Chloro-1-[(3R,4S)-3-fluoro-1-(3-oxetanyl)-4-piperidinyl]-1H-pyrazol-4-yl}-N~4~-methyl-5-(trifluoromethyl)-2,4-pyrimidinediamine | C17H20ClF4N7O

N2-{5-Chloro-1-[(3R,4S)-3-fluoro-1-(3-oxetanyl)-4-piperidinyl]-1H-pyrazol-4-yl}-N4-methyl-5-(trifluoromethyl)-2,4-pyrimidinediamine

  • Molecular FormulaC17H20ClF4N7O
  • Average mass449.834 Da
  • Monoisotopic mass449.135406 Da
  • ChemSpider ID54868829

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2,4-Pyrimidinediamine, N2-[5-chloro-1-[(3R,4S)-3-fluoro-1-(3-oxetanyl)-4-piperidinyl]-1H-pyrazol-4-yl]-N4-methyl-5-(trifluoromethyl)- [ACD/Index Name]
N2-{5-Chlor-1-[(3R,4S)-3-fluor-1-(3-oxetanyl)-4-piperidinyl]-1H-pyrazol-4-yl}-N4-methyl-5-(trifluormethyl)-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
N2-{5-Chloro-1-[(3R,4S)-3-fluoro-1-(3-oxetanyl)-4-piperidinyl]-1H-pyrazol-4-yl}-N4-methyl-5-(trifluoromethyl)-2,4-pyrimidinediamine [ACD/IUPAC Name]
N2-{5-Chloro-1-[(3R,4S)-3-fluoro-1-(3-oxétanyl)-4-pipéridinyl]-1H-pyrazol-4-yl}-N4-méthyl-5-(trifluorométhyl)-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
1536200-31-3 [RN]
GNE-9605

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

Density: 1.7±0.1 g/cm3
Boiling Point: 587.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 309.4±32.9 °C
Index of Refraction: 1.663
Molar Refractivity: 99.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 15.77
ACD/KOC (pH 5.5): 231.89
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.64
ACD/KOC (pH 7.4): 303.54
Polar Surface Area: 80 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 269.1±7.0 cm3

Click to predict properties on the Chemicalize site


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