ChemSpider 2D Image | (1R,3R,4S)-2-{5-Fluoro-2-[1-(2-fluorobenzyl)-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl]-4-pyrimidinyl}-2-azabicyclo[2.2.1]heptane-3-carboxylic acid | C24H20F2N6O3

(1R,3R,4S)-2-{5-Fluoro-2-[1-(2-fluorobenzyl)-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl]-4-pyrimidinyl}-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

  • Molecular FormulaC24H20F2N6O3
  • Average mass478.451 Da
  • Monoisotopic mass478.156494 Da
  • ChemSpider ID129018579

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,3R,4S)-2-{5-Fluor-2-[1-(2-fluorbenzyl)-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl]-4-pyrimidinyl}-2-azabicyclo[2.2.1]heptan-3-carbonsäure [German] [ACD/IUPAC Name]
(1R,3R,4S)-2-{5-Fluoro-2-[1-(2-fluorobenzyl)-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl]-4-pyrimidinyl}-2-azabicyclo[2.2.1]heptane-3-carboxylic acid [ACD/IUPAC Name]
2-Azabicyclo[2.2.1]heptane-3-carboxylic acid, 2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(3-isoxazolyl)-1H-pyrazol-3-yl]-4-pyrimidinyl]-, (1R,3R,4S)- [ACD/Index Name]
Acide (1R,3R,4S)-2-{5-fluoro-2-[1-(2-fluorobenzyl)-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl]-4-pyrimidinyl}-2-azabicyclo[2.2.1]heptane-3-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 656.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 350.8±31.5 °C
Index of Refraction: 1.756
Molar Refractivity: 120.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.04
ACD/LogD (pH 7.4): -1.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 63.1±7.0 dyne/cm
Molar Volume: 294.7±7.0 cm3

Click to predict properties on the Chemicalize site


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