CFMTI   Click here for help

GtoPdb Ligand ID: 6341

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 63.39
Molecular weight 349.13
XLogP 2.49
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1N(Cc2c1ccc(c2)c1nnn(c1C)c1cccnc1F)C1CC1
Isomeric SMILES O=C1N(Cc2c1ccc(c2)c1nnn(c1C)c1cccnc1F)C1CC1
InChI InChI=1S/C19H16FN5O/c1-11-17(22-23-25(11)16-3-2-8-21-18(16)20)12-4-7-15-13(9-12)10-24(19(15)26)14-5-6-14/h2-4,7-9,14H,5-6,10H2,1H3
InChI Key XZBFQWRAIYRPPZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-cyclopropyl-5-[1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl]-2,3-dihydro-1H-isoindol-1-one
Database Links Click here for help
Specialist databases
GPCRdb Ligand CFMTI
Other databases
ChEMBL Ligand CHEMBL578995
GtoPdb PubChem SID 178102959
PubChem CID 11175501
Search Google for chemical match using the InChIKey XZBFQWRAIYRPPZ-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey XZBFQWRAIYRPPZ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey XZBFQWRAIYRPPZ-UHFFFAOYSA-N