General Information of the Compound
Compound ID
CP0639354
Compound Name
5-(5-fluoro-2-(trifluoromethyl)phenoxy)-N-(2,4,6-trifluorobenzyl)pyridin-2-amine
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Structure
Formula
C19H11F7N2O
Molecular Weight
416.296
Canonical SMILES
Fc1cc(F)c(CNc2ccc(Oc3cc(F)ccc3C(F)(F)F)cn2)c(F)c1
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InChI
InChI=1S/C19H11F7N2O/c20-10-1-3-14(19(24,25)26)17(7-10)29-12-2-4-18(27-8-12)28-9-13-15(22)5-11(21)6-16(13)23/h1-8H,9H2,(H,27,28)
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InChIKey
HLYXQSQKDWWBSI-UHFFFAOYSA-N
Physicochemical Property
logP
6.0612
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
34.15
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 89280127
ChEMBL ID
CHEMBL3729622
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: PT06374, Calcium release-activated calcium channel protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000278 RBL-2H3 Rattus norvegicus (Rat)  1
1
IC50 < 600 nM
   TI
   LI
   LO
   TS