ChemSpider 2D Image | (2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-YLCYCLOHEXYL)BUTANAMIDE | C22H30F2N6O2

(2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-YLCYCLOHEXYL)BUTANAMIDE

  • Molecular FormulaC22H30F2N6O2
  • Average mass448.509 Da
  • Monoisotopic mass448.239838 Da
  • ChemSpider ID24685560

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,3S)-3-Amino-4-(3,3-difluor-1-pyrrolidinyl)-N,N-dimethyl-4-oxo-2-[trans-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butanamid [German] [ACD/IUPAC Name]
(2S,3S)-3-Amino-4-(3,3-difluoro-1-pyrrolidinyl)-N,N-dimethyl-4-oxo-2-[trans-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butanamide [ACD/IUPAC Name]
(2S,3S)-3-Amino-4-(3,3-difluoro-1-pyrrolidinyl)-N,N-diméthyl-4-oxo-2-[trans-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butanamide [French] [ACD/IUPAC Name]
(2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-YLCYCLOHEXYL)BUTANAMIDE
1-Pyrrolidinebutanamide, β-amino-3,3-difluoro-N,N-dimethyl-γ-oxo-α-(trans-4-[1,2,4]triazolo[1,5-a]pyridin-6-ylcyclohexyl)-, (αS,βS)- [ACD/Index Name]
(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[(1r,4S)-4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}cyclohexyl]butanamide
(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[(4S)-4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}cyclohexyl]butanamide
CHEMBL437557
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL437557/

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.653
Molar Refractivity: 115.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.02
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.60
ACD/KOC (pH 7.4): 129.34
Polar Surface Area: 97 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 315.0±7.0 cm3

Click to predict properties on the Chemicalize site


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