ChemSpider 2D Image | (~2~H_3_)Methyl [(2S)-1-({4-[3-(5-chloro-2-fluoro-3-{[(~2~H_3_)methylsulfonyl]amino}phenyl)-1-isopropyl-1H-pyrazol-4-yl]-2-pyrimidinyl}amino)-2-propanyl]carbamate | C22H21D6ClFN7O4S

(2H3)Methyl [(2S)-1-({4-[3-(5-chloro-2-fluoro-3-{[(2H3)methylsulfonyl]amino}phenyl)-1-isopropyl-1H-pyrazol-4-yl]-2-pyrimidinyl}amino)-2-propanyl]carbamate

  • Molecular FormulaC22H21D6ClFN7O4S
  • Average mass546.048 Da
  • Monoisotopic mass545.189453 Da
  • ChemSpider ID107450595

  • defined stereocentres - 1 of 1 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2H3)Methyl [(2S)-1-({4-[3-(5-chloro-2-fluoro-3-{[(2H3)methylsulfonyl]amino}phenyl)-1-isopropyl-1H-pyrazol-4-yl]-2-pyrimidinyl}amino)-2-propanyl]carbamate [ACD/IUPAC Name]
(2H3)Methyl-[(2S)-1-({4-[3-(5-chlor-2-fluor-3-{[(2H3)methylsulfonyl]amino}phenyl)-1-isopropyl-1H-pyrazol-4-yl]-2-pyrimidinyl}amino)-2-propanyl]carbamat [German] [ACD/IUPAC Name]
[(2S)-1-({4-[3-(5-Chloro-2-fluoro-3-{[(2H3)méthylsulfonyl]amino}phényl)-1-isopropyl-1H-pyrazol-4-yl]-2-pyrimidinyl}amino)-2-propanyl]carbamate de (2H3)méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-2-[[4-[3-[5-chloro-2-fluoro-3-[(methyl-d3-sulfonyl)amino]phenyl]-1-(1-methylethyl)-1H-pyrazol-4-yl]-2-pyrimidinyl]amino]-1-methylethyl]-, methyl-d3 ester [ACD/Index Name]
2413673-31-9 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.641
Molar Refractivity: 134.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 65.63
ACD/KOC (pH 5.5): 628.31
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 3.56
ACD/KOC (pH 7.4): 34.07
Polar Surface Area: 149 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 371.7±7.0 cm3

Click to predict properties on the Chemicalize site


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