MK-5435   Click here for help

GtoPdb Ligand ID: 6335

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 50.5
Molecular weight 368.14
XLogP 4.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(c(c1)F)n1nnc(c1C)c1ccc2c(c1)CN(C2=O)C(C)C
Isomeric SMILES Fc1ccc(c(c1)F)n1nnc(c1C)c1ccc2c(c1)CN(C2=O)C(C)C
InChI InChI=1S/C20H18F2N4O/c1-11(2)25-10-14-8-13(4-6-16(14)20(25)27)19-12(3)26(24-23-19)18-7-5-15(21)9-17(18)22/h4-9,11H,10H2,1-3H3
InChI Key KKZVYGIANGOHBS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one
Database Links Click here for help
ChEMBL Ligand CHEMBL579062
GtoPdb PubChem SID 178102953
PubChem CID 15985251
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