ChemSpider 2D Image | (2R)-2-[(3S,4S)-3-({4-[1-Ethyl-3-(4-methylbenzyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)-4-(3-fluorophenyl)-1-pyrrolidinyl]-3,3-dimethylbutanoic acid | C35H47FN4O2

(2R)-2-[(3S,4S)-3-({4-[1-Ethyl-3-(4-methylbenzyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)-4-(3-fluorophenyl)-1-pyrrolidinyl]-3,3-dimethylbutanoic acid

  • Molecular FormulaC35H47FN4O2
  • Average mass574.772 Da
  • Monoisotopic mass574.368286 Da
  • ChemSpider ID450428

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R)-2-[(3S,4S)-3-({4-[1-Ethyl-3-(4-methylbenzyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)-4-(3-fluorophenyl)-1-pyrrolidinyl]-3,3-dimethylbutanoic acid [ACD/IUPAC Name]
(2R)-2-[(3S,4S)-3-({4-[1-Ethyl-3-(4-methylbenzyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)-4-(3-fluorphenyl)-1-pyrrolidinyl]-3,3-dimethylbutansäure [German] [ACD/IUPAC Name]
(2R)-2-[(3S,4S)-3-({4-[1-ethyl-3-(4-methylbenzyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
1-Pyrrolidineacetic acid, α-(1,1-dimethylethyl)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl]-1-piperidinyl]methyl]-4-(3-fluorophenyl)-, (αR,3S,4S)- [ACD/Index Name]
Acide (2R)-2-[(3S,4S)-3-({4-[1-éthyl-3-(4-méthylbenzyl)-1H-pyrazol-5-yl]-1-pipéridinyl}méthyl)-4-(3-fluorophényl)-1-pyrrolidinyl]-3,3-diméthylbutanoïque [French] [ACD/IUPAC Name]
(R)-2-[(2S,3S)-3-{4-[2-Ethyl-5-(4-methyl-benzyl)-2H-pyrazol-3-yl]-piperidin-1-ylmethyl}-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3,3-dimethyl-butyric acid
CHEMBL369494
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL369494/

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

AIDS193258 [DBID]
AIDS-193258 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 689.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.1±3.0 kJ/mol
Flash Point: 370.8±31.5 °C
Index of Refraction: 1.601
Molar Refractivity: 167.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 11.62
ACD/KOC (pH 5.5): 20.43
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 18.81
ACD/KOC (pH 7.4): 33.07
Polar Surface Area: 62 Å2
Polarizability: 66.3±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 488.0±7.0 cm3

Click to predict properties on the Chemicalize site


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