Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Gamma amino acids and derivatives

Organic compounds

Organic acids and derivatives

Carboxylic acids and derivatives

Amino acids, peptides, and analogues

Calculated Property

kind Value Source
logP 2.29 ALOGPS
logS -4.5 ALOGPS
Water Solubility 1.41e-02 g/l ALOGPS
logP 1.84 ChemAxon
IUPAC Name (1S,6R)-3-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine ChemAxon
Traditional IUPAC Name (1S,6R)-3-[3-(trifluoromethyl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine ChemAxon
Molecular Weight 445.3616 ChemAxon
Monoisotopic Weight 445.133729421 ChemAxon
SMILES [H][C@]1(N)CC(=CC[C@]1([H])C1=CC(F)=C(F)C=C1F)C(=O)N1CCN2C(C1)=NN=C2C(F)(F)F ChemAxon
Molecular Formula C19H17F6N5O ChemAxon
InChI InChI=1S/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/t10-,15+/m1/s1 ChemAxon
Polar Surface Area (PSA) 77.04 ChemAxon
Refractivity 100.37 ChemAxon
Polarizability 38.82 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest basic) 9.64 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Dipeptidyl peptidase 4 : in Human