GRN-529   Click here for help

GtoPdb Ligand ID: 6428

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 4
Topological polar surface area 55.32
Molecular weight 391.11
XLogP 3.87
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES FC(Oc1ccc(cc1C#Cc1ccccn1)C(=O)N1Cc2c(C1)cccn2)F
Isomeric SMILES FC(Oc1ccc(cc1C#Cc1ccccn1)C(=O)N1Cc2c(C1)cccn2)F
InChI InChI=1S/C22H15F2N3O2/c23-22(24)29-20-9-7-16(12-15(20)6-8-18-5-1-2-10-25-18)21(28)27-13-17-4-3-11-26-19(17)14-27/h1-5,7,9-12,22H,13-14H2
InChI Key JITMSIRHBAVREW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-{2-[2-(difluoromethoxy)-5-({5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}carbonyl)phenyl]ethynyl}pyridine
Database Links Click here for help
Specialist databases
GPCRdb Ligand GRN-529
Other databases
CAS Registry No. 1253291-12-1 (source: Scifinder)
ChEMBL Ligand CHEMBL3122220
GtoPdb PubChem SID 178103044
PubChem CID 59548652
Search Google for chemical match using the InChIKey JITMSIRHBAVREW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JITMSIRHBAVREW
UniChem Compound Search for chemical match using the InChIKey JITMSIRHBAVREW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey JITMSIRHBAVREW-UHFFFAOYSA-N
Wikipedia GRN-529