N-(1-Cyanocyclopropyl)-3-({[(2S)-5-Oxo-2-Pyrrolidinyl]Methyl}Sulfonyl)-N~2~-[(1S)-2,2,2-Trifluoro-1-(4-Fluorophenyl)Ethyl]-L-Alaninamide

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Properties Simple | Detailed

Formula C20H22F4N4O4S
IUPAC Name (2r)-n-(1-cyanocyclopropyl)-3-[[(2s)-5-oxopyrrolidin-2-yl]methylsulfonyl]-2-[[(1s)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
Molecular Mass 490.472 g·mol−1
Heat of Formation -1229.3 ± 16.7 kJ·mol−1
Dipole Moment 10.82 ± 1.08 D
Volume 538.54 Å 3
Surface Area 447.14 Å 2
HOMO Energy -9.92 ± 0.55 eV
LUMO Energy -0.34 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-n-(1-cyanocyclopropyl)-3-[[(2s)-5-ketopyrrolidin-2-yl]methylsulfonyl]-2-[[(1s)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propionamide
  • (2r)-n-(1-cyanocyclopropyl)-3-[[(2s)-5-oxo-2-pyrrolidinyl]methylsulfonyl]-2-[[(1s)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
  • (2r)-n-(1-cyanocyclopropyl)-3-[[(2s)-5-oxopyrrolidin-2-yl]methylsulfonyl]-2-[[(1s)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
  • n-(1-cyano-cyclopropyl)-3-(5-oxo-pyrrolidin-2-ylmethanesulfonyl)-2-[2,2,2-tr ifluoro-1-(4-fluoro-phenyl)-ethylamino]-propionamide
  • n-(1-cyanocyclopropyl)-3-({[(2s)-5-oxopyrrolidin-2-yl]methyl}sulfonyl)-n~2~-[(1s)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-l-alaninamide
InChIKey JLPXDVXMMYRTKN-ZOBUZTSGSA-N
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