chempirical

Sitagliptin deamino impurity 1

C16H12F6N4OCAS 1253056-18-6390.29 g/mol

Open in Covalent MOL file
NNNFFFNOFFF
AlkeneAlkyl halideAmideAryl halide

Properties

Molecular formula
C16H12F6N4O
Molar mass
390.29 g/mol
Exact mass
390.0915 Da
logP
2.86Crippen estimate
Polar surface area
51.0 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
1253056-18-6
SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)/C=C/CC3=CC(=C(C=C3F)F)F
InChIKey
QSSHJJFVCWMIKH-HNQUOIGGSA-N
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+

Weigh it out

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

Names and synonyms

1 names
  • (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

Work with Sitagliptin deamino impurity 1

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

(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-one767340-03-470 % 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-butanedione764667-65-463 % similar Sitagliptin486460-32-661 % similar Sitagliptin phosphate654671-78-054 % similar Sitagliptin phosphate monohydrate654671-77-952 % 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

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

Elsewhere

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