General Information of the Compound
Compound ID
CP0530139
Compound Name
3-[2-(5-fluoropyridin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]benzonitrile
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Structure
Formula
C19H14FN5O
Molecular Weight
347.353
Canonical SMILES
Fc1ccc(nc1)-c1cc2CN(CCn2n1)C(=O)c1cccc(c1)C#N
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InChI
InChI=1S/C19H14FN5O/c20-15-4-5-17(22-11-15)18-9-16-12-24(6-7-25(16)23-18)19(26)14-3-1-2-13(8-14)10-21/h1-5,8-9,11H,6-7,12H2
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InChIKey
RRSPQJKECAMPLZ-UHFFFAOYSA-N
Physicochemical Property
logP
2.61188
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
74.81
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 155554359
ChEMBL ID
CHEMBL4557662
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
IC50 > 10000 nM
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