ChemSpider 2D Image | (1R,2S,5S)-N-{(1S)-1-Cyano-2-[(3S)-2-oxo-3-pyrrolidinyl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide | C23H32F3N5O4

(1R,2S,5S)-N-{(1S)-1-Cyano-2-[(3S)-2-oxo-3-pyrrolidinyl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

  • Molecular FormulaC23H32F3N5O4
  • Average mass499.526 Da
  • Monoisotopic mass499.240631 Da
  • ChemSpider ID114826566

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
(1R,2S,5S)-N-{(1S)-1-Cyan-2-[(3S)-2-oxo-3-pyrrolidinyl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoracetyl)-L-valyl]-3-azabicyclo[3.1.0]hexan-2-carboxamid [German] [ACD/IUPAC Name]
(1R,2S,5S)-N-{(1S)-1-Cyano-2-[(3S)-2-oxo-3-pyrrolidinyl]éthyl}-6,6-diméthyl-3-[3-méthyl-N-(2,2,2-trifluoroacétyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide [French] [ACD/IUPAC Name]
(1R,2S,5S)-N-{(1S)-1-Cyano-2-[(3S)-2-oxo-3-pyrrolidinyl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide [ACD/IUPAC Name]
2628280-40-8 [RN]
3-Azabicyclo[3.1.0]hexane-2-carboxamide, N-[(1S)-1-cyano-2-[(3S)-2-oxo-3-pyrrolidinyl]ethyl]-3-[(2S)-3,3-dimethyl-1-oxo-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-, (1R,2S,5S)- [ACD/Index Name]
(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Nirmatrelvir
nirmatrelvir; nirmatrelvirum
PF 07321332
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  • Miscellaneous

    • Chemical Class:

      An azabicyclohexane that is (1R,5S)-3-azabicyclo[3.1.0]hexane substituted by {(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}aminoacyl, 3-methyl-N-(trifluoroacetyl)-L-valinamide, methyl and methyl gr oups at positions 2S, 3, 6 and 6, respectively. It is the first orally administered inhibitor of SARS-CoV-2 main protease developed by Pfizer and used in combination with ritonavir for the treatment o f COVID-19. ChEBI CHEBI:170007

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

Density: 1.3±0.1 g/cm3
Boiling Point: 742.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.3±3.0 kJ/mol
Flash Point: 402.8±32.9 °C
Index of Refraction: 1.505
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.20
ACD/KOC (pH 5.5): 196.21
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.19
ACD/KOC (pH 7.4): 195.94
Polar Surface Area: 131 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 394.1±3.0 cm3

Click to predict properties on the Chemicalize site


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