Sitagliptin
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
Hazards
Danger
- H302 Harmful if swallowed92.7% of notifiers
- H318 Causes serious eye damage87.8% of notifiers
- H373 May causes damage to organs through prolonged or repeated exposure95.1% of notifiers
Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P319, P330, P501
Identifiers
CAS number
486460-32-6SMILES
N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1FInChIKey
MFFMDFFZMYYVKS-SECBINFHSA-NInChI
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/s1Weigh 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
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
1-(3-(Trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione764667-65-468 % similar
Sitagliptin deamino impurity 11253056-18-661 % similar
Sitagliptin enamine767340-03-460 % similar
Sitagliptin triazecine analog2088771-61-143 % 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.