General Information of the Compound
| Compound ID |
CP0484405
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| Compound Name |
(3S)-3-[3-(difluoromethyl)-5-fluoropyridin-2-yl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
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| Structure |
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| Formula |
C16H15F3N2O2
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| Molecular Weight |
324.302
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| Canonical SMILES |
CO[C@]1(CC(C)(C)C(=O)C(=C1)C#N)c1ncc(F)cc1C(F)F
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| InChI |
InChI=1S/C16H15F3N2O2/c1-15(2)8-16(23-3,5-9(6-20)13(15)22)12-11(14(18)19)4-10(17)7-21-12/h4-5,7,14H,8H2,1-3H3/t16-/m1/s1
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| InChIKey |
BWBVUTUOBHKJGA-MRXNPFEDSA-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