Sitagliptin enamine
Properties
- Molecular formula
- C16H13F6N5O
- Molar mass
- 405.30 g/mol
- Exact mass
- 405.1024 Da
- logP
- 2.14Crippen estimate
- Polar surface area
- 77.0 Ų
- H-bond donors / acceptors
- 1 / 4
- Rotatable bonds
- 3
Hazards
Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Identifiers
CAS number
767340-03-4SMILES
N/C(=CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1FInChIKey
RLSFDUAUKXKPCZ-UHFFFAOYSA-NInChI
InChI=1S/C16H13F6N5O/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/h4-6H,1-3,7,23H2Characterization data
Calculated from the structure, in the form journals print them.
[M + H]+
[M + H]+ Calcd for C16H14F6N5O 406.1097[M + Na]+
[M + Na]+ Calcd for C16H13F6N5NaO 428.0916[M − H]−
[M − H]− Calcd for C16H12F6N5O 404.0952Elemental analysis
Anal. Calcd for C16H13F6N5O: C, 47.42; H, 3.23; N, 17.28.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
4 names
- (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-one
- 2-Buten-1-one, 3-amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-, (2Z)-
- 1,2,4-Triazolo[4,3-a]pyrazine, 7-[(2Z)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)-2-butenyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-
- (2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine
Work with Sitagliptin enamine
Similar compounds
Sitagliptin deamino impurity 11253056-18-670 % similar
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-dione764667-65-467 % similar
Sitagliptin486460-32-660 % similar
Sitagliptin phosphate654671-78-056 % similar
Sitagliptin phosphate monohydrate654671-77-954 % similar
Sitagliptin triazecine analog2088771-61-136 % 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 hydrochloride762240-92-630 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.