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N-Acetyl Sitagliptin-[d3]

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General Information
Catalog: BLP-004875
CAS: 1795785-80-6
Molecular Formula: C18H14D3F6N5O2
Molecular Weight: 452.37

Chemical Structure

Description	N-Acetyl Sitagliptin-[d3] is the labelled analogue of N-Acetyl Sitagliptin, which is an impurity of Sitagliptin. Sitagliptin is a dipeptidylpeptidase-4 (DPP-4) inhibitor used in the treatment of diabetes mellitus type 2.
Synonyms	N-Acetyl Sitagliptin D3; 7-[(3R)-3-[(N-Acetyl-d3)Amino]-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine; Sitagliptin impurity D-d3
IUPAC Name	2,2,2-trideuterio-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]acetamide
Related CAS	1379666-94-0 (unlabelled)
Canonical SMILES	CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2
InChI	InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30)/t11-/m1/s1/i1D3
InChI Key	YGFMQPHTQKCJPI-KMKPOHAJSA-N
Melting Point	83-87°C
Purity	≥98%
Solubility	Soluble in Methanol, Water
Appearance	Off-white Solid
Storage	Store at 2-8°C under inert atmosphere