chempirical

Sitagliptin

C16H15F6N5OCAS 486460-32-6407.32 g/mol

Open in Covalent MOL file
H2NONNNNFFFFFF
Alkyl halideAmideAryl halidePrimary amine

Properties

Molecular formula
C16H15F6N5O
Molar mass
407.32 g/mol
Exact mass
407.1181 Da
Melting point
114.1–115.7 °C
logP
2.02Crippen estimate
Polar surface area
77.0 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
486460-32-6
SMILES
N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey
MFFMDFFZMYYVKS-SECBINFHSA-N
InChI
InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1

Weigh it out

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

Names and synonyms

11 names
  • 1-Butanone, 3-amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-, (3R)-
  • 3(R)-Amino-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
  • 7-[(3R)-3-Amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine
  • (3R)-3-Amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
  • (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
  • Xelevia
  • Tesavel
  • Ristaben
  • 1,2,4-Triazolo[4,3-a]pyrazine, 7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-
  • (3R)-3-Amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-1-butanone
  • (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

Work with Sitagliptin

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

Sitagliptin phosphate654671-78-087 % similar Sitagliptin phosphate monohydrate654671-77-983 % similar 1-[5,6-Dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-A]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-1,3-butanedione764667-65-468 % similar Sitagliptin deamino impurity 11253056-18-661 % 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-one767340-03-460 % similar 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-A]pyrazine486460-21-332 % similar 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-A]pyrazine hydrochloride762240-92-631 % similar

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

Elsewhere

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