General Information of the Compound
Compound ID
CP0420546
Compound Name
4-fluoro-3-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile
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Structure
Formula
C14H8FN5
Molecular Weight
265.251
Canonical SMILES
Fc1ccc(cc1-c1cc(ncn1)-n1cccn1)C#N
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InChI
InChI=1S/C14H8FN5/c15-12-3-2-10(8-16)6-11(12)13-7-14(18-9-17-13)20-5-1-4-19-20/h1-7,9H
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InChIKey
OSJDNYWTKYWUPX-UHFFFAOYSA-N
Physicochemical Property
logP
2.34008
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
67.39
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
20

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 122185326
ChEMBL ID
CHEMBL3603908
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00854, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 251.19 nM
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