General Information of the Compound
| Compound ID |
CP0264828
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| Compound Name |
3-[(2S)-2-[(6aR,9aR)-9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]isoquinoline-7-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile
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| Formula |
C28H24F8N4O4S
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| Molecular Weight |
664.575
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| Canonical SMILES |
Fc1ccc(cc1)S(=O)(=O)[C@@]12CCN([C@@H]1CCc1cc(ncc21)C(F)(C(F)(F)F)C(F)(F)F)C(=O)[C@@H]1CCC(=O)N1CCC#N
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| InChI |
InChI=1S/C28H24F8N4O4S/c29-17-3-5-18(6-4-17)45(43,44)25-10-13-40(24(42)20-7-9-23(41)39(20)12-1-11-37)22(25)8-2-16-14-21(38-15-19(16)25)26(30,27(31,32)33)28(34,35)36/h3-6,14-15,20,22H,1-2,7-10,12-13H2/t20-,22+,25+/m0/s1
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| InChIKey |
CHWBNSJXLYXNSH-NIRIFSCTSA-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