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Sitagliptin hydroxy amide impurity

CAT: 0926-IS106472-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-IS106472-03Size:100 mg
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CAS Number
1253056-01-7
Synonyms
1- (3- (trifluoromethyl) -5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7 (8H) -yl) -4- (2,4,5-trifluorophenyl) -3-hydroxybutan-1-one; Sitaglipti n impurity 13
Smiles
C1CN2C (=NN=C2C (F) (F) F) CN1C (=O) CC (CC3=CC (=C (C=C3F) F) F) O
Molecular Formula
C16H14F6N4O2
Molecular Weight
408.3 g/mol
Controlled
No

Chemical Information

3-hydroxy-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CAS Number1253056-01-7
PubChem CID45110549
IUPAC Name3-hydroxy-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
Molecular FormulaC16H14F6N4O2
Molecular Weight408.30
XLogP1
Topological Polar Surface Area71.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity568
SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)O
InChI
InChI=1S/C16H14F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6,9,27H,1-3,5,7H2
InChIKey
GUBAVYYUZMCLIR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-hydroxy-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CAS: 1253056-01-7
CID: 45110549
Formula: C16H14F6N4O2
MW: 408.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.30
XLogP31
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass408.10209467
Monoisotopic Mass408.10209467
Topological Polar Surface Area71.3 Ų
Heavy Atom Count28
Formal Charge0
Complexity568
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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