General Information of the Compound
| Compound ID |
CP0431890
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| Compound Name |
[(7R)-4-[2-methoxy-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
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| Structure |
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| Formula |
C21H22F3N7O2
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| Molecular Weight |
461.448
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| Canonical SMILES |
COc1ncc(c(n1)N1CC[C@@H](C)N(CC1)C(=O)c1ccccc1-n1nccn1)C(F)(F)F
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| InChI |
InChI=1S/C21H22F3N7O2/c1-14-7-10-29(18-16(21(22,23)24)13-25-20(28-18)33-2)11-12-30(14)19(32)15-5-3-4-6-17(15)31-26-8-9-27-31/h3-6,8-9,13-14H,7,10-12H2,1-2H3/t14-/m1/s1
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| InChIKey |
UKRZFDJTWRPNBN-CQSZACIVSA-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