General Information of the Compound
Compound ID
CP0542633
Compound Name
N-[3-[3-(furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
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Structure
Formula
C24H15F3N4O2
Molecular Weight
448.404
Canonical SMILES
FC(F)(F)c1cccc(c1)C(=O)Nc1cccc(c1)-c1ccnc2c(cnn12)-c1ccoc1
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InChI
InChI=1S/C24H15F3N4O2/c25-24(26,27)18-5-1-4-16(11-18)23(32)30-19-6-2-3-15(12-19)21-7-9-28-22-20(13-29-31(21)22)17-8-10-33-14-17/h1-14H,(H,30,32)
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InChIKey
YFBUXFYIKJBRER-UHFFFAOYSA-N
Physicochemical Property
logP
5.9274
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
72.43
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 46880227
ChEMBL ID
CHEMBL1081817
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: PT01381, Serine/threonine-protein kinase B-raf
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 326 nM
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