General Information of the Compound
Compound ID
CP0848979
Compound Name
3-(4-((2,4-difluorophenyl)fluoromethyl)piperidin-1-yl)-N-isopropylpyrido[3,4-b]pyrazin-3-amine 2,2,2-trifluoroacetate
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Structure
Formula
C24H25F6N5O2
Molecular Weight
529.485
Canonical SMILES
CC(C)Nc1nc2cnccc2nc1N1CCC(C(F)c2ccc(F)cc2F)CC1.O=C(O)C(F)(F)F
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InChI
InChI=1S/C22H24F3N5.C2HF3O2/c1-13(2)27-21-22(29-18-5-8-26-12-19(18)28-21)30-9-6-14(7-10-30)20(25)16-4-3-15(23)11-17(16)24;3-2(4,5)1(6)7/h3-5,8,11-14,20H,6-7,9-10H2,1-2H3,(H,27,28);(H,6,7)
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InChIKey
CPIKVJAYXCISOW-UHFFFAOYSA-N
Physicochemical Property
logP
5.6838
Rotatable Bonds
5
Heavy Atom Count
37
Polar Areas
91.24
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
37

"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: 127024696
ChEMBL ID
CHEMBL3716757
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: PT06269, G-protein coupled receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 29 nM
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