General Information of the Compound
| Compound ID |
CP0504592
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| Compound Name |
5-((3aR,6aS)-5-((S)-4-((1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl)-3-methylpiperazin-1-yl)octahydrocyclopenta[c]pyrrole-2-carbonyl)-4,6-dimethylpicolinonitrile
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| Structure |
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| Formula |
C33H40F3N5O2
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| Molecular Weight |
595.71
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| Canonical SMILES |
CCO[C@H]1Cc2cc(ccc2[C@@H]1N1CCN(C[C@@H]1C)C1C[C@H]2CN(C[C@H]2C1)C(=O)c1c(C)cc(nc1C)C#N)C(F)(F)F
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| InChI |
InChI=1S/C33H40F3N5O2/c1-5-43-29-14-22-11-25(33(34,35)36)6-7-28(22)31(29)41-9-8-39(16-20(41)3)27-12-23-17-40(18-24(23)13-27)32(42)30-19(2)10-26(15-37)38-21(30)4/h6-7,10-11,20,23-24,27,29,31H,5,8-9,12-14,16-18H2,1-4H3/t20-,23-,24+,27?,29-,31-/m0/s1
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| InChIKey |
ZGHUCNYSVRKAKH-ZIGCAOHRSA-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