CAS 940002-57-3

[(1R)-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-[(2,4,5-trifluorophenyl)methyl]propyl]sulfamic acid

Description:

The chemical substance with the name "[(1R)-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-[(2,4,5-trifluorophenyl)methyl]propyl]sulfamic acid" and CAS number 940002-57-3 is a complex organic compound characterized by its unique structural features, including a sulfamic acid functional group and multiple trifluoromethyl and phenyl substituents. This compound exhibits significant biological activity, often studied for its potential pharmaceutical applications, particularly in the field of medicinal chemistry. The presence of the triazole and pyrazine rings contributes to its chemical stability and reactivity, while the trifluoromethyl groups enhance lipophilicity, potentially influencing its pharmacokinetic properties. The stereochemistry indicated by the (1R) configuration suggests specific spatial arrangements that may be crucial for its biological interactions. Overall, this compound represents a class of molecules that may exhibit interesting properties for drug development, particularly in targeting specific biological pathways or receptors.

Formula: C₁₆H₁₅F₆N₅O₄S

InChI: InChI=1/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31)/t9-/m1/s1

SMILES: C1Cn2c(CN1C(=O)C[C@@H](Cc1cc(c(cc1F)F)F)NS(=O)(=O)O)nnc2C(F)(F)F

Synonyms:

• Sitagliptin N-Sulfate
• Sitagliptin impurity 13/Sitagliptin-N-sulfate/(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)sulfamic acid
• [(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]sulfamic acid
• Sitagliptin Impurity 40
• (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)sulfamic acid
• N-[(1R)-3-[5,6-Dihydro-3-(trifluoroMethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-3-oxo-1-[(2,4,5-trifluorophenyl)Methyl]propyl]sulfaMic Acid
• Sitagliptin N-Sulfate SodiuM Salt

Sitagliptin N-Sulfate Sodium Salt

Controlled Product

CAS: 940002-57-3

Applications A metabolite of Sitagliptin.
References Beconi, M.G. , et al.: Drug Metab. Dispos., 35, 525 (2007),

Formula: C₁₆H₁₅F₆NaN₅O₄S

Color and Shape: Neat

Molecular weight: 509.36

Ref: TR-S491005

Sitagliptin-N-sulfate

CAS: 940002-57-3

Formula: C₁₆H₁₅F₆N₅O₄S

Molecular weight: 487.4

Ref: ST-EA-CP-S3068