General Information of the Compound
| Compound ID |
CP0440143
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| Compound Name |
(6R,7S,7aS)-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-2-((5-((dimethylamino)methyl)-1H-1,2,3-triazol-4-yl)methylamino)-7-(4-fluorophenyl)tetrahydro-1H-pyrrolizin-3(2H)-one
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| Structure |
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| Formula |
C29H31F7N6O2
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| Molecular Weight |
628.593
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| Canonical SMILES |
C[C@@H](O[C@H]1CN2[C@@H](CC(NCc3[nH]nnc3CN(C)C)C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C29H31F7N6O2/c1-15(17-8-18(28(31,32)33)10-19(9-17)29(34,35)36)44-25-14-42-24(26(25)16-4-6-20(30)7-5-16)11-21(27(42)43)37-12-22-23(13-41(2)3)39-40-38-22/h4-10,15,21,24-26,37H,11-14H2,1-3H3,(H,38,39,40)/t15-,21?,24+,25+,26+/m1/s1
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| InChIKey |
HIICGKDBMNCMRY-KGHROGAJSA-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