(E)-2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
Formula:C32H21N4OF3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide |
| MolecularFormula | C32H21N4OF3 |
| Smiles | N#C/C(/C(Nc1cccc(C(F)(F)F)c1)=O)=C\c(cc1)ccc1-n(c(-c1ccccc1)c1)nc1-c1ccccc1 |
| InChI | InChI=1S/C32H21F3N4O/c33-32(34,35)26-12-7-13-27(19-26)37-31(40)25(21-36)18-22-14-16-28(17-15-22)39-30(24-10-5-2-6-11-24)20-29(38-39)23-8-3-1-4-9-23/h1-20H,(H,37,40) |
| InChIK | ZJFQVVNPXOQXQH-UHFFFAOYSA-N |
| TotalMolweight | 534.54 |
| Molweight | 534.54 |
| MonoisotopicMass | 534.166745 |
| CLogP | 6.5058 |
| CLogS | -7.839 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 405.35 |
| Relative PSA | 0.13791 |
| PolarSurfaceArea | 70.71 |
| Druglikeness | -6.7569 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3Atoms | 1 |
| Symmetricatoms | 8 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - (E)-2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide | 2 - (E)-2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
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