ChemSpider 2D Image | 1-[(3R,5S)-4-(3-{4-Amino-5-[1-(tetrahydro-2H-pyran-4-yl)-1H-1,2,3-triazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-fluorophenyl)-3,5-dimethyl-1-piperazinyl]ethanone | C27H32FN9O2

1-[(3R,5S)-4-(3-{4-Amino-5-[1-(tetrahydro-2H-pyran-4-yl)-1H-1,2,3-triazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-fluorophenyl)-3,5-dimethyl-1-piperazinyl]ethanone

  • Molecular FormulaC27H32FN9O2
  • Average mass533.601 Da
  • Monoisotopic mass533.266296 Da
  • ChemSpider ID129030708

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-[(3R,5S)-4-(3-{4-Amino-5-[1-(tetrahydro-2H-pyran-4-yl)-1H-1,2,3-triazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-fluorophenyl)-3,5-dimethyl-1-piperazinyl]ethanone [ACD/IUPAC Name]
1-[(3R,5S)-4-(3-{4-Amino-5-[1-(tétrahydro-2H-pyran-4-yl)-1H-1,2,3-triazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-fluorophényl)-3,5-diméthyl-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
1-[(3R,5S)-4-(3-{4-Amino-5-[1-(tetrahydro-2H-pyran-4-yl)-1H-1,2,3-triazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-fluorphenyl)-3,5-dimethyl-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[(3R,5S)-4-[3-[4-amino-5-[1-(tetrahydro-2H-pyran-4-yl)-1H-1,2,3-triazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluorophenyl]-3,5-dimethyl-1-piperazinyl]- [ACD/Index Name]

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: 1.731
Molar Refractivity: 143.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.13
ACD/KOC (pH 5.5): 78.42
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.17
ACD/KOC (pH 7.4): 79.45
Polar Surface Area: 120 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 59.1±7.0 dyne/cm
Molar Volume: 358.3±7.0 cm3

Click to predict properties on the Chemicalize site


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