General Information of the Compound
| Compound ID |
CP0849922
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| Compound Name |
(3R,4R,5S)-1-{[(3S,4R)-1-tert-Butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]carbonyl}-3,5-dimethyl-4-pyridin-3-ylpiperidin-4-ol Dihydrochloride
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| Formula |
C27H37Cl2F2N3O2
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| Molecular Weight |
544.514
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| Canonical SMILES |
C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1cccnc1.Cl.Cl
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| InChI |
InChI=1S/C27H35F2N3O2.2ClH/c1-17-13-31(14-18(2)27(17,34)19-7-6-10-30-12-19)25(33)23-16-32(26(3,4)5)15-22(23)21-9-8-20(28)11-24(21)29;;/h6-12,17-18,22-23,34H,13-16H2,1-5H3;2*1H/t17-,18+,22-,23+,27-;;/m0../s1
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| InChIKey |
MNVNTPMPSZMJFE-PHLDKHNVSA-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