General Information of the Compound
| Compound ID |
CP0400327
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| Compound Name |
((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)(4-(1-cyclohexyl-2-(isopropylamino)ethyl)piperazin-1-yl) methanone
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| Structure |
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| Formula |
C30H48F2N4O
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| Molecular Weight |
518.737
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| Canonical SMILES |
CC(C)NCC(C1CCCCC1)N1CCN(CC1)C(=O)[C@@H]1CN(C[C@H]1c1ccc(F)cc1F)C(C)(C)C
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| InChI |
InChI=1S/C30H48F2N4O/c1-21(2)33-18-28(22-9-7-6-8-10-22)34-13-15-35(16-14-34)29(37)26-20-36(30(3,4)5)19-25(26)24-12-11-23(31)17-27(24)32/h11-12,17,21-22,25-26,28,33H,6-10,13-16,18-20H2,1-5H3/t25-,26+,28?/m0/s1
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| InChIKey |
FVKCEDJRQYZWOJ-VEPNZUSMSA-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