General Information of the Compound
| Compound ID |
CP0557788
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| Compound Name |
4-tert-butyl-N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]benzamide
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| Structure |
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| Formula |
C25H23F3N4O
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| Molecular Weight |
452.48
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| Canonical SMILES |
CC(C)(C)c1ccc(cc1)C(=O)NCc1ccc(cc1C(F)(F)F)-c1ncnc2[nH]ccc12
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| InChI |
InChI=1S/C25H23F3N4O/c1-24(2,3)18-8-6-15(7-9-18)23(33)30-13-17-5-4-16(12-20(17)25(26,27)28)21-19-10-11-29-22(19)32-14-31-21/h4-12,14H,13H2,1-3H3,(H,30,33)(H,29,31,32)
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| InChIKey |
TVOGHPMUJDSQML-UHFFFAOYSA-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