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Search term: XXRLDAKKJIBEPP (Found by InChIKey (skeleton match))

ChemSpider 2D Image | N-{3-[(1R,5S,6R)-3-Amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-chloro-4-fluorophenyl}-5-cyano-3-methyl-2-pyridinecarboxamide | C20H16ClF2N5O2

N-{3-[(1R,5S,6R)-3-Amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-chloro-4-fluorophenyl}-5-cyano-3-methyl-2-pyridinecarboxamide

  • Molecular FormulaC20H16ClF2N5O2
  • Average mass431.823 Da
  • Monoisotopic mass431.096069 Da
  • ChemSpider ID58896818
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

2-Pyridinecarboxamide, N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-chloro-4-fluorophenyl]-5-cyano-3-methyl- [ACD/Index Name]
N-{3-[(1R,5S,6R)-3-Amino-5-(fluormethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-chlor-4-fluorphenyl}-5-cyan-3-methyl-2-pyridincarboxamid [German] [ACD/IUPAC Name]
N-{3-[(1R,5S,6R)-3-Amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-chloro-4-fluorophenyl}-5-cyano-3-methyl-2-pyridinecarboxamide [ACD/IUPAC Name]
N-{3-[(1R,5S,6R)-3-Amino-5-(fluorométhyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-én-5-yl]-5-chloro-4-fluorophényl}-5-cyano-3-méthyl-2-pyridinecarboxamide [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.696
Molar Refractivity: 104.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 37.46
ACD/KOC (pH 5.5): 451.05
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.18
ACD/KOC (pH 7.4): 495.87
Polar Surface Area: 113 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 56.0±7.0 dyne/cm
Molar Volume: 271.4±7.0 cm3

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