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Sitagliptin Hydrazine Diamide impurity

CAT: 0926-IS106474-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-IS106474-01Size:2 mg
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CAS Number
2072867-07-1
Synonyms
(3S) -3-Amino-N- ((S) -4- (3- (trifluoromethyl) -5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7 (8H) -yl) -1- (2,4,5-trifluorophenyl) -4-oxobutan- 2-yl) -4- (2,4,5-trifluorophenyl) butanamide
Smiles
N[C@H] (CC (=O) NC (CC (=O) N1CCn2c (C1) nnc2C (F) (F) F) Cc3cc (F) c (F) cc3F) Cc4cc (F) c (F) cc4F
Molecular Formula
C26H23F9N6O2
Molecular Weight
622.49 g/mol
Controlled
No

Chemical Information

(R)-3-amino-N-((R)-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-yl)-4-(2,4,5-trifluorophenyl)butanamide
CAS Number2072867-07-1
PubChem CID124222562
IUPAC Name(3R)-3-amino-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide
Molecular FormulaC26H23F9N6O2
Molecular Weight622.5
XLogP2.3
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Heavy Atom Count43
Formal Charge0
Complexity967
SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)NC(=O)C[C@@H](CC4=CC(=C(C=C4F)F)F)N
InChI
InChI=1S/C26H23F9N6O2/c27-16-9-20(31)18(29)5-12(16)3-14(36)7-23(42)37-15(4-13-6-19(30)21(32)10-17(13)28)8-24(43)40-1-2-41-22(11-40)38-39-25(41)26(33,34)35/h5-6,9-10,14-15H,1-4,7-8,11,36H2,(H,37,42)/t14-,15-/m1/s1
InChIKey
KEGYDGSEECVTIB-HUUCEWRRSA-N
Chemical Structure
2D Structure
2D structure of (R)-3-amino-N-((R)-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-yl)-4-(2,4,5-trifluorophenyl)butanamide
CAS: 2072867-07-1
CID: 124222562
Formula: C26H23F9N6O2
MW: 622.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight622.5
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Exact Mass622.17387746
Monoisotopic Mass622.17387746
Topological Polar Surface Area106 Ų
Heavy Atom Count43
Formal Charge0
Complexity967
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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