General Information of the Compound
| Compound ID |
CP0148739
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| Compound Name |
N-[(1S,2R)-2-(2-bromo-4-cyanophenoxy)-1-cyclopropyl-2-(2-cyclopropylpyrimidin-5-yl)ethyl]-2,2,2-trifluoroacetamide
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| Structure |
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| Formula |
C21H18BrF3N4O2
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| Molecular Weight |
495.299
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| Canonical SMILES |
FC(F)(F)C(=O)N[C@H]([C@H](Oc1ccc(cc1Br)C#N)c1cnc(nc1)C1CC1)C1CC1
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| InChI |
InChI=1S/C21H18BrF3N4O2/c22-15-7-11(8-26)1-6-16(15)31-18(14-9-27-19(28-10-14)13-4-5-13)17(12-2-3-12)29-20(30)21(23,24)25/h1,6-7,9-10,12-13,17-18H,2-5H2,(H,29,30)/t17-,18+/m0/s1
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| InChIKey |
AYUYFFUONBJEAY-ZWKOTPCHSA-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