ChemSpider 2D Image | Ethyl 4-(2-amino-6-{1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy}-4-pyrimidinyl)-L-phenylalaninate | C27H26ClF3N6O3

Ethyl 4-(2-amino-6-{1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy}-4-pyrimidinyl)-L-phenylalaninate

  • Molecular FormulaC27H26ClF3N6O3
  • Average mass574.982 Da
  • Monoisotopic mass574.170715 Da
  • ChemSpider ID41756511

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

4-(2-Amino-6-{1-[4-chloro-2-(3-méthyl-1H-pyrazol-1-yl)phényl]-2,2,2-trifluoroéthoxy}-4-pyrimidinyl)-L-phénylalaninate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(2-amino-6-{1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy}-4-pyrimidinyl)-L-phenylalaninate [ACD/IUPAC Name]
Ethyl-4-(2-amino-6-{1-[4-chlor-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluorethoxy}-4-pyrimidinyl)-L-phenylalaninat [German] [ACD/IUPAC Name]
L-Phenylalanine, 4-[2-amino-6-[1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-4-pyrimidinyl]-, ethyl ester [ACD/Index Name]
1137608-69-5 [RN]

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

LX1606 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 704.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.1±3.0 kJ/mol
Flash Point: 380.0±35.7 °C
Index of Refraction: 1.621
Molar Refractivity: 141.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 195.74
ACD/KOC (pH 5.5): 724.79
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2289.85
ACD/KOC (pH 7.4): 8478.72
Polar Surface Area: 131 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 402.8±7.0 cm3

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