VU0361747   Click here for help

GtoPdb Ligand ID: 6423

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 1
Rotatable bonds 2
Topological polar surface area 53.43
Molecular weight 324.13
XLogP 3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC1CCN(CC1)C(=O)c1ccc(nc1)C#Cc1cccc(c1)F
Isomeric SMILES OC1CCN(CC1)C(=O)c1ccc(nc1)C#Cc1cccc(c1)F
InChI InChI=1S/C19H17FN2O2/c20-16-3-1-2-14(12-16)4-6-17-7-5-15(13-21-17)19(24)22-10-8-18(23)9-11-22/h1-3,5,7,12-13,18,23H,8-11H2
InChI Key ZKKOJUZGUBLAJQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-({6-[2-(3-fluorophenyl)ethynyl]pyridin-3-yl}carbonyl)piperidin-4-ol
Database Links Click here for help
Specialist databases
GPCRdb Ligand VU0361747
Other databases
ChEMBL Ligand CHEMBL2431185
GtoPdb PubChem SID 178103039
PubChem CID 53384841
Search Google for chemical match using the InChIKey ZKKOJUZGUBLAJQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZKKOJUZGUBLAJQ
UniChem Compound Search for chemical match using the InChIKey ZKKOJUZGUBLAJQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZKKOJUZGUBLAJQ-UHFFFAOYSA-N