General Information of the Compound
| Compound ID |
CP0546422
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| Compound Name |
N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-3,3-difluoro-2H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide
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| Structure |
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| Formula |
C22H22F4N4O5S
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| Molecular Weight |
530.5
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| Canonical SMILES |
C[C@]1(CC[C@](CF)(N=C1N)c1cc(NC(=O)c2cc3OCC(F)(F)Oc3cn2)ccc1F)S(C)(=O)=O
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| InChI |
InChI=1S/C22H22F4N4O5S/c1-20(36(2,32)33)5-6-21(10-23,30-19(20)27)13-7-12(3-4-14(13)24)29-18(31)15-8-16-17(9-28-15)35-22(25,26)11-34-16/h3-4,7-9H,5-6,10-11H2,1-2H3,(H2,27,30)(H,29,31)/t20-,21-/m1/s1
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| InChIKey |
VDFJROHWAHSCGE-NHCUHLMSSA-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