Sitagliptin

Synonyms: Sitagliptin, "Januvia", "Xelevia", "Sitagliptin phosphate", "Sitagliptan", "Tesavel", "(3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one", "(2R)-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-amine".

Source: Sitagliptin is a new oral glucose lowering agent that is currently used for the treatment of type II diabetes mellitus.

Identifiers:

IUPAC Name: (3R)-3-amino-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
CAS Number: 486460-32-6
PubChem ID: 4369359
InChiKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Canonical SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N

Structural Properties:

Molecular Formula: C₁₆H₁₅F₆N₅O
Molecular Weight: 407.31

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 10
Number of atoms different from hydrogen: 28

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Evidence Supporting This Chemical as an Emerging Contaminant

Hermes, N., Jewell, K., Wick, A., & Ternes, T. (2018). Quantification of more than 150 micropollutants including transformation products in aqueous samples by liquid chromatography-tandem mass spectrometry using scheduled multiple reaction monitoring. Journal of Chromatography A, 1531, 64?73.

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2D-structure

3D-structure