2-[(3S,4R)-4-{[(3,4-Dichloro-5-Methyl-1H-Pyrrol-2-Yl)Carbonyl]Amino}-3-Fluoro-1-Piperidinyl]-1,3-Thiazole-5-Carboxylic Acid

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Properties Simple | Detailed

Formula C15H15Cl2FN4O3S
IUPAC Name 2-[(3s,4r)-4-[(3,4-dichloro-5-methyl-1h-pyrrole-2-carbonyl)amino]-3-fluoro-1-piperidyl]thiazole-5-carboxylic acid
Molecular Mass 421.274 g·mol−1
Heat of Formation -601.5 ± 16.7 kJ·mol−1
Dipole Moment 6.69 ± 1.08 D
Volume 434.33 Å 3
Surface Area 376.64 Å 2
HOMO Energy -8.93 ± 0.55 eV
LUMO Energy 1.94 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(3s,4r)-4-[(3,4-dichloro-5-methyl-1h-pyrrol-2-yl)carbonylamino]-3-fluoro-piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
  • 2-[(3s,4r)-4-[(3,4-dichloro-5-methyl-1h-pyrrole-2-carbonyl)amino]-3-fluoro-1-piperidyl]thiazole-5-carboxylic acid
  • 2-[(3s,4r)-4-[(3,4-dichloro-5-methyl1h-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
  • 2-[(3s,4r)-4-[[(3,4-dichloro-5-methyl-1h-pyrrol-2-yl)-oxomethyl]amino]-3-fluoro-1-piperidinyl]-5-thiazolecarboxylic acid
InChIKey BGDGHNSKANYMHF-JGVFFNPUSA-N
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