General Information of the Compound
| Compound ID |
CP0472642
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| Compound Name |
[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
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| Structure |
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| Formula |
C21H21ClF3N7O
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| Molecular Weight |
479.894
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| Canonical SMILES |
C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1ncc(c(Cl)n1)C(F)(F)F
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| InChI |
InChI=1S/C21H21ClF3N7O/c1-13-3-4-17(32-27-6-7-28-32)15(11-13)19(33)31-10-9-30(8-5-14(31)2)20-26-12-16(18(22)29-20)21(23,24)25/h3-4,6-7,11-12,14H,5,8-10H2,1-2H3/t14-/m1/s1
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| InChIKey |
GOJNJXTZTUUGII-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