CHEBI:39959 - (1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine

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ChEBI Name (1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine
ChEBI ID CHEBI:39959
ChEBI ASCII Name (1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine
Definition A triazolopyrazine that is a rigid cyclohexylamine analogue of sitagliptin.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C18H19F6N5
Net Charge 0
Average Mass 419.36740
Monoisotopic Mass 419.15446
InChI InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1
InChIKey CNKRZILQBKJWDS-WMFXKJRFSA-N
SMILES [H][C@@]1(CC[C@@]([H])([C@@H](N)C1)c1cc(F)c(F)cc1F)N1CCn2c(C1)nnc2C(F)(F)F
Roles Classification
Biological Role(s): EC 3.4.* (hydrolases acting on peptide bond) inhibitor
A hydrolase inhibitor that interferes with the action of any hydrolase acting on peptide bonds (peptidase), EC 3.4.*.*).
(via (1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine )
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ChEBI Ontology
Outgoing (1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine (CHEBI:39959) has functional parent sitagliptin (CHEBI:40237)
(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine (CHEBI:39959) has role EC 3.4.* (hydrolases acting on peptide bond) inhibitor (CHEBI:60258)
(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine (CHEBI:39959) is a organofluorine compound (CHEBI:37143)
(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine (CHEBI:39959) is a triazolopyrazine (CHEBI:48277)
IUPAC Name
(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine
Synonym Source
(1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE PDBeChem
Manual Xref Database
417 PDBeChem
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Registry Numbers Types Sources
11103093 Beilstein Registry Number Beilstein
11103093 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
17433672 PubMed citation Europe PMC
Last Modified
06 July 2016