General Information of the Compound
| Compound ID |
CP0374120
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| Compound Name |
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide
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| Structure |
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| Formula |
C25H28F5N5O3
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| Molecular Weight |
541.521
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| Canonical SMILES |
Cc1cc(C2CCN(CC2)C(=O)N[C@@H]2CC[C@H](CN(CC(F)(F)F)C2=O)c2cccc(F)c2F)c(=O)[nH]n1
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| InChI |
InChI=1S/C25H28F5N5O3/c1-14-11-18(22(36)33-32-14)15-7-9-34(10-8-15)24(38)31-20-6-5-16(17-3-2-4-19(26)21(17)27)12-35(23(20)37)13-25(28,29)30/h2-4,11,15-16,20H,5-10,12-13H2,1H3,(H,31,38)(H,33,36)/t16-,20-/m1/s1
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| InChIKey |
ZEMAGZGUDVMJNC-OXQOHEQNSA-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