General Information of the Compound
| Compound ID |
CP0470765
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| Compound Name |
5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-5-oxido-4,6-dihydropyrrolo[3,4-c]pyrazol-5-ium
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| Structure |
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| Formula |
C23H27FN6O3S
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| Molecular Weight |
486.573
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| Canonical SMILES |
CCc1cnc(nc1)N1CCC(CC1)[N+]1([O-])Cc2cn(nc2C1)-c1ccc(cc1F)S(C)(=O)=O
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| InChI |
InChI=1S/C23H27FN6O3S/c1-3-16-11-25-23(26-12-16)28-8-6-18(7-9-28)30(31)14-17-13-29(27-21(17)15-30)22-5-4-19(10-20(22)24)34(2,32)33/h4-5,10-13,18H,3,6-9,14-15H2,1-2H3
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| InChIKey |
IYEPUSFSTPCBDL-UHFFFAOYSA-N
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound