Sitagliptin

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Systematic / IUPAC Name: (3R)-3-Amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-1-butanone

ID: Reference1136

Other Names: (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;
(3R)-3-Amino-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;
Sitagliptan

Formula: C16H15F6N5O

Class: Therapeutics/Prescription Drugs Endogenous Metabolites

Spectral Data

Sitagliptin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments LTQ Orbitrap XL; Orbitrap Elite
No. of Spectral Trees 2
No. of Spectra 1858
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods ESI; NSI
Analyzers IT; FT
Last Modification 3/31/2017 8:27:23 AM
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Identificators

InChI InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
InChI Key MFFMDFFZMYYVKS-SECBINFHSA-N
Canonical SMILES C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N
CAS 790712606
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Other Names (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;
(3R)-3-Amino-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;
Sitagliptan

In Other Databases

ChemSpider 3571948
PubChem 4369359
ChEMBL CHEMBL1422
KEGG D08516
Wikipedia Sitagliptin
ChEBI CHEBI:40237
HMDb HMDB15390