General Information of the Compound
| Compound ID |
CP0428726
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| Compound Name |
[(7R)-7-methyl-4-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
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| Structure |
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| Formula |
C21H22F3N7O
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| Molecular Weight |
445.449
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| Canonical SMILES |
C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1nc(C)ncc1C(F)(F)F
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| InChI |
InChI=1S/C21H22F3N7O/c1-14-7-10-29(19-17(21(22,23)24)13-25-15(2)28-19)11-12-30(14)20(32)16-5-3-4-6-18(16)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 |
BYNDBSNHEHAYRO-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