General Information of the Compound
| Compound ID |
CP0896615
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| Compound Name |
(3R,4R,5S)-1-{[(3S,4R)-4-(2,4-Difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]carbonyl}-4-(4-fluorophenyl)-3,5-dimethylpiperidin-4-ol Hydrochloride
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| Formula |
C28H30ClF3N4O2
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| Molecular Weight |
547.021
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| Canonical SMILES |
C[C@@H]1CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)cc1.Cl
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| InChI |
InChI=1S/C28H29F3N4O2.ClH/c1-17-13-35(14-18(2)28(17,37)19-5-7-20(29)8-6-19)27(36)24-16-34(26-4-3-11-32-33-26)15-23(24)22-10-9-21(30)12-25(22)31;/h3-12,17-18,23-24,37H,13-16H2,1-2H3;1H/t17-,18+,23-,24+,28-;/m1./s1
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| InChIKey |
JNANEEQLIBFVQE-MBKPYQKLSA-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