General Information of the Compound
| Compound ID |
CP0874634
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| Compound Name |
3-[(3R,4R,5S)-1-{[(3S,4R)-1-tert-Butyl-4-(2,4-difluorophenyl)-pyrrolidin-3-yl]carbonyl}-4-hydroxy-3,5-dimethylpiperidin-4-yl]-benzonitrile Hydrochloride
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| Formula |
C29H36ClF2N3O2
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| Molecular Weight |
532.075
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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)c1cccc(C#N)c1.Cl
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| InChI |
InChI=1S/C29H35F2N3O2.ClH/c1-18-14-33(15-19(2)29(18,36)21-8-6-7-20(11-21)13-32)27(35)25-17-34(28(3,4)5)16-24(25)23-10-9-22(30)12-26(23)31;/h6-12,18-19,24-25,36H,14-17H2,1-5H3;1H/t18-,19+,24-,25+,29-;/m0./s1
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| InChIKey |
NYEOJQWGKFATFR-ABAVEVQTSA-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