VU0360172   Click here for help

GtoPdb Ligand ID: 6400

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 41.99
Molecular weight 294.12
XLogP 3.93
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1cccc(c1)C#Cc1ccc(cn1)C(=O)NC1CCC1
Isomeric SMILES Fc1cccc(c1)C#Cc1ccc(cn1)C(=O)NC1CCC1
InChI InChI=1S/C18H15FN2O/c19-15-4-1-3-13(11-15)7-9-16-10-8-14(12-20-16)18(22)21-17-5-2-6-17/h1,3-4,8,10-12,17H,2,5-6H2,(H,21,22)
InChI Key NEMHWVUKNWAKTM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-cyclobutyl-6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide
Database Links Click here for help
ChEMBL Ligand CHEMBL1684242
GtoPdb PubChem SID 178103016
PubChem CID 53318624
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