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GtoPdb Ligand ID: 6363

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 66.63
Molecular weight 358.19
XLogP 1.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(N(C(=O)N1CCC(=CC1)c1nnn(c1C)c1cccnc1F)C)C
Isomeric SMILES CC(N(C(=O)N1CCC(=CC1)c1nnn(c1C)c1cccnc1F)C)C
InChI InChI=1S/C18H23FN6O/c1-12(2)23(4)18(26)24-10-7-14(8-11-24)16-13(3)25(22-21-16)15-6-5-9-20-17(15)19/h5-7,9,12H,8,10-11H2,1-4H3
InChI Key CJTLKLBSIFQKNT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[1-(2-fluoropyridin-3-yl)-5-methyltriazol-4-yl]-N-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
Database Links Click here for help
ChEMBL Ligand CHEMBL502882
GtoPdb PubChem SID 178102981
PubChem CID 11245287
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FTIDC
Cat. No. 5000