chempirical

1-[5,6-Dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-A]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-1,3-butanedione

C16H12F6N4O2CAS 764667-65-4406.29 g/mol

Open in Covalent MOL file
OONNNNFFFFFF
Alkyl halideAmideAryl halideKetone

Properties

Molecular formula
C16H12F6N4O2
Molar mass
406.29 g/mol
Exact mass
406.0864 Da
Melting point
92.5 °C
logP
2.26Crippen estimate
Polar surface area
68.1 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Identifiers

CAS number
764667-65-4
SMILES
O=C(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey
QAEDTLFWHIEVPK-UHFFFAOYSA-N
InChI
InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • 1,3-Butanedione, 1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-
  • 1,2,4-Triazolo[4,3-a]pyrazine, 7-[1,3-dioxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-
  • 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-one
  • 7-[1,3-Dioxo-4-(2,4,5-trifluorophenyl)butyl]-3-trifluoromethyl-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
  • Prositagliptin ketone
  • 1-(3-Trifluoromethyl-5,6-dihydro-8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2,4,5-trifluoro-phenyl)-butan-1,3-dione
  • 4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butane-2-one
  • 1-[3-(Trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione

Work with 1-[5,6-Dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-A]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-1,3-butanedione

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Sitagliptin486460-32-668 % similar (2Z)-3-Amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-A]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-2-buten-1-one767340-03-467 % similar Sitagliptin deamino impurity 11253056-18-663 % similar Sitagliptin phosphate654671-78-061 % similar Sitagliptin phosphate monohydrate654671-77-958 % similar 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-A]pyrazine486460-21-333 % similar 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-A]pyrazine hydrochloride762240-92-632 % similar (2,4,5-Trifluorophenyl)acetic acid209995-38-031 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook