General Information of the Compound
| Compound ID |
CP0013648
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| Compound Name |
(E)-3-[4-(1-methylpyrazol-4-yl)pyridin-3-yl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enamide
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| Structure |
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| Formula |
C23H22F3N5O
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| Molecular Weight |
441.457
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| Canonical SMILES |
Cn1cc(cn1)-c1ccncc1\C=C\C(=O)Nc1ccc2CN(CC(F)(F)F)CCc2c1
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| InChI |
InChI=1S/C23H22F3N5O/c1-30-13-19(12-28-30)21-6-8-27-11-17(21)3-5-22(32)29-20-4-2-18-14-31(15-23(24,25)26)9-7-16(18)10-20/h2-6,8,10-13H,7,9,14-15H2,1H3,(H,29,32)/b5-3+
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| InChIKey |
ZYRJLEBRYYKEIM-HWKANZROSA-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