ChemSpider 2D Image | Alpelisib | C19H22F3N5O2S


  • Molecular FormulaC19H22F3N5O2S
  • Average mass441.470 Da
  • Monoisotopic mass441.144623 Da
  • ChemSpider ID28424123
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-N1-{4-Methyl-5-[2-(1,1,1-trifluor-2-methyl-2-propanyl)-4-pyridinyl]-1,3-thiazol-2-yl}-1,2-pyrrolidindicarboxamid [German] [ACD/IUPAC Name]
(2S)-N1-{4-Methyl-5-[2-(1,1,1-trifluoro-2-methyl-2-propanyl)-4-pyridinyl]-1,3-thiazol-2-yl}-1,2-pyrrolidinedicarboxamide [ACD/IUPAC Name]
(2S)-N1-{4-Méthyl-5-[2-(1,1,1-trifluoro-2-méthyl-2-propanyl)-4-pyridinyl]-1,3-thiazol-2-yl}-1,2-pyrrolidinedicarboxamide [French] [ACD/IUPAC Name]
(2S)-N1 -{4-methyl-5-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin- 4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide
1,2-Pyrrolidinedicarboxamide, N1-[4-methyl-5-[2-(2,2,2-trifluoro-1,1-dimethylethyl)-4-pyridinyl]-2-thiazolyl]-, (2S)- [ACD/Index Name]
1217486-47-9 [RN]
1217486-61-7 [RN]
alpelisib [Spanish] [INN]

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

08W5N2C97Q [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      BYL719 is a potent and selective PI3K? inhibitor with IC50 of 5 nM, liitle or no effect on PI3K?/?/?.; IC50 value: 5 nM [1]; Target: PI3K?; in vitro: BYL719 inhibits the proliferation of breast cancer cell lines harboring PIK3CA mutations, correlating with inhibition of various downstream signaling components of the PI3K/Akt pathway [1].; in vivo: BYL719(>270 mg/d) shows statistically significant dose-dependent anti-tumor efficacy in PIK3CA mutant xenograft models in rodents. MedChem Express HY-15244
      PI3K MedChem Express HY-15244
      PI3K/Akt/mTOR MedChem Express HY-15244
      PI3K/Akt/mTOR; MedChem Express HY-15244

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.587
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.02
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 5.65
ACD/KOC (pH 5.5): 108.90
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.00
Polar Surface Area: 129 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 317.4±3.0 cm3

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