QO-58   Click here for help

GtoPdb Ligand ID: 7669

Compound class: Synthetic organic
Comment: PubChem CID 51351551 represents an alternative isomer of this compound.
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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 63.05
Molecular weight 442
XLogP 6.22
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1nc(Cl)c(cc1c1cc(=O)n2c([nH]1)c(c1ccccc1)c(n2)C(F)(F)F)F
Isomeric SMILES Clc1nc(Cl)c(cc1c1cc(=O)n2c([nH]1)c(c1ccccc1)c(n2)C(F)(F)F)F
InChI InChI=1S/C18H8Cl2F4N4O/c19-15-9(6-10(21)16(20)26-15)11-7-12(29)28-17(25-11)13(8-4-2-1-3-5-8)14(27-28)18(22,23)24/h1-7,25H
InChI Key JEXACLGXUUYXDX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-(2,6-dichloro-5-fluoropyridin-3-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
Database Links Click here for help
BindingDB Ligand 50339281
ChEMBL Ligand CHEMBL1689654
GtoPdb PubChem SID 223366004
PubChem CID 51351551
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Search UniChem for chemical match using the InChIKey JEXACLGXUUYXDX-UHFFFAOYSA-N
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Tocris
QO 58
Cat. No. 5083