General Information of the Compound
| Compound ID |
CP0168549
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| Compound Name |
2-[4-[4,7-difluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidin-1-yl]-5-propylpyrimidine
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| Structure |
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| Formula |
C28H36F2N4O3S
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| Molecular Weight |
546.684
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| Canonical SMILES |
CCCc1cnc(nc1)N1CCC(CC1)C1Cc2c(O1)c(F)cc(C1=CCN(CC1)S(=O)(=O)CCC)c2F
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| InChI |
InChI=1S/C28H36F2N4O3S/c1-3-5-19-17-31-28(32-18-19)33-10-6-21(7-11-33)25-16-23-26(30)22(15-24(29)27(23)37-25)20-8-12-34(13-9-20)38(35,36)14-4-2/h8,15,17-18,21,25H,3-7,9-14,16H2,1-2H3
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| InChIKey |
JIPNDUPRBGRSEZ-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