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

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

  • Molecular FormulaC35H47FN4O2
  • Average mass574.772 Da
  • Monoisotopic mass574.368286 Da
  • ChemSpider ID450370

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3S)-2-[(3S,4S)-3-({4-[1-Ethyl-3-(4-methylbenzyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)-4-(3-fluorophenyl)-1-pyrrolidinyl]-3-methylpentanoic acid [ACD/IUPAC Name]
(2R,3S)-2-[(3S,4S)-3-({4-[1-Ethyl-3-(4-methylbenzyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)-4-(3-fluorphenyl)-1-pyrrolidinyl]-3-methylpentansäure [German] [ACD/IUPAC Name]
(2R,3S)-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-methylpentanoic acid
1-Pyrrolidineacetic acid, 3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl]-1-piperidinyl]methyl]-4-(3-fluorophenyl)-α-[(1S)-1-methylpropyl]-, (αR,3S,4S)- [ACD/Index Name]
Acide (2R,3S)-2-[(3S,4S)-3-({4-[1-éthyl-3-(4-méthylbenzyl)-1H-pyrazol-5-yl]-1-pipéridinyl}méthyl)-4-(3-fluorophényl)-1-pyrrolidinyl]-3-méthylpentanoïque [French] [ACD/IUPAC Name]
(2R,4S)-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-methyl-pentanoic acid
CHEMBL435472
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL435472/

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

AIDS193200 [DBID]
AIDS-193200 [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: 693.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.7±3.0 kJ/mol
Flash Point: 373.1±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 166.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 11.92
ACD/KOC (pH 5.5): 20.81
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 19.30
ACD/KOC (pH 7.4): 33.68
Polar Surface Area: 62 Å2
Polarizability: 66.2±0.5 10-24cm3
Surface Tension: 42.6±7.0 dyne/cm
Molar Volume: 483.5±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement