General Information of the Compound
Compound ID
CP0453826
Compound Name
N-cyclopentyl-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide
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Structure
Formula
C22H24F2N4O
Molecular Weight
398.457
Canonical SMILES
Cc1ccc(C)n1-c1c(C)c(nn1-c1ccc(F)cc1F)C(=O)NC1CCCC1
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InChI
InChI=1S/C22H24F2N4O/c1-13-8-9-14(2)27(13)22-15(3)20(21(29)25-17-6-4-5-7-17)26-28(22)19-11-10-16(23)12-18(19)24/h8-12,17H,4-7H2,1-3H3,(H,25,29)
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InChIKey
FYOWLYZYEMWLPL-UHFFFAOYSA-N
Physicochemical Property
logP
4.53886
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
51.85
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 45482299
ChEMBL ID
CHEMBL576142
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: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 840 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 900 nM
   TI
   LI
   LO
   TS