1-(3-Amino-1,2-Benzoxazol-5-Yl)-N-(4-{2-[(Dimethylamino)Methyl]-1H-Imidazol-1-Yl}-2-Fluorophenyl)-3-(Trifluoromethyl)-1H-Pyrazole-5-Carboxamide

Molecule SVG Image

Properties Simple | Detailed

Formula C24H20F4N8O2
IUPAC Name 5-[5-[4-fluoro-6-[2-(2-isocyanoethyl)-4h-imidazol-1-ium-4-ylium-3-id-1-yl]-1,3-benzoxazol-3-ium-6-id-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-λ1-azanyloxy-benzene-3-ide-1-carbonitrile
Molecular Mass 528.462 g·mol−1
Heat of Formation -339.0 ± 16.7 kJ·mol−1
Dipole Moment 2.64 ± 1.08 D
Volume 572.86 Å 3
Surface Area 479.63 Å 2
HOMO Energy -9.28 ± 0.55 eV
LUMO Energy 1.54 ± eV
Point Group Symmetry C1
Synonyms
  • 1-(3'-aminobenzisoxazol-5'-yl)-3-trifluoromethyl-n-[2-fluoro-4- [(2'-dimethylaminomethyl)imidazol-1-yl]phenyl]-1h-pyrazole-5-carboxyamide
  • 1-(3-amino-1,2-benzisoxazol-5-yl)-n-(4-{2-[(dimethylamino)methyl]-1h-imidazol-1-yl}-2-fluorophenyl)-3-(trifluoromethyl)-1h-pyrazole-5-carboxamide
  • 2-(3-amino-1,2-benzoxazol-5-yl)-n-[4-[2-(dimethylaminomethyl)-1-imidazolyl]-2-fluorophenyl]-5-(trifluoromethyl)-3-pyrazolecarboxamide
  • 2-(3-amino-1,2-benzoxazol-5-yl)-n-[4-[2-(dimethylaminomethyl)imidazol-1-yl]-2-fluoro-phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
  • 2-(3-amino-1,2-benzoxazol-5-yl)-n-[4-[2-(dimethylaminomethyl)imidazol-1-yl]-2-fluorophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
  • 2-(3-aminoindoxazen-5-yl)-n-[4-[2-(dimethylaminomethyl)imidazol-1-yl]-2-fluoro-phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
  • ik8
InChIKey OFJRNBWSFXEHSA-UHFFFAOYSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C N O F