| CAS Number | 1253056-18-6 |
| Catalog Number | AG009JKG(AGN-PC-0WH5DL) |
| Chemical Name | Sitagliptin DeaMino IMpurity 1 |
| IUPAC Name | (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one |
| InChI | InChI=1S/C16H12F6N4O/c17-10-7-12(19)11(18)6-9(10)2-1-3-14(27)25-4-5-26-13(8-25)23-24-15(26)16(20,21)22/h1,3,6-7H,2,4-5,8H2/b3-1+ |
| InChI Key | QSSHJJFVCWMIKH-HNQUOIGGSA-N |
| MDL Number | MFCD28972394 |
| Molecular Formula | C16H12F6N4O |
| Molecular Weight | 390.2831 |
| SMILES | FC1=CC(C/C=C/C(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=C(F)C=C1F |
| Synonyms | 1253056-18-6,
SCHEMBL6876334,
SCHEMBL16993655,
ZINC143210409,
(2E)-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,
Sitagliptin impurity D,
QSSHJJFVCWMIKH-HNQUOIGGSA-N,
CS-AQ-00099,
|
| Complexity | 574 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 390.092g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 390.289g/mol |
| Monoisotopic Mass | 390.092g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 51A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number