Sitagliptin

Molecule SVG Image

Properties Simple | Detailed

Formula C16H15F6N5O
IUPAC Name (3r)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5h-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
Molecular Mass 407.314 g·mol−1
Heat of Formation -1076.2 ± 16.7 kJ·mol−1
Dipole Moment 3.48 ± 1.08 D
Volume 423.46 Å 3
Surface Area 364.91 Å 2
HOMO Energy -9.90 ± 0.55 eV
LUMO Energy -0.83 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
  • (3r)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5h-[1,2,4]triazolo[3,4-c]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
InChIKey MFFMDFFZMYYVKS-SECBINFHSA-N
QR Code Generate QR Code
Links PubChem Wikipedia ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C N O F