General Information of the Compound
Compound ID
CP0081135
Compound Name
4-[4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-6-(1H-indol-4-yl)-1,3,5-triazin-2-yl]morpholine
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Structure
Formula
C21H20F3N7O
Molecular Weight
443.433
Canonical SMILES
CCc1cc(nn1-c1nc(nc(n1)-c1cccc2[nH]ccc12)N1CCOCC1)C(F)(F)F
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InChI
InChI=1S/C21H20F3N7O/c1-2-13-12-17(21(22,23)24)29-31(13)20-27-18(15-4-3-5-16-14(15)6-7-25-16)26-19(28-20)30-8-10-32-11-9-30/h3-7,12,25H,2,8-11H2,1H3
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InChIKey
CIOQQBODAJMFKD-UHFFFAOYSA-N
Physicochemical Property
logP
3.6234
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
84.75
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
32

"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: 57398248
ChEMBL ID
CHEMBL1940141