(E)-2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
Formula:C14H8N3OF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide |
| MolecularFormula | C14H8N3OF3 |
| Smiles | N#C/C(/C(Nc(c(F)c1F)ccc1F)=O)=C\c1ccc[nH]1 |
| InChI | InChI=1S/C14H8F3N3O/c15-10-3-4-11(13(17)12(10)16)20-14(21)8(7-18)6-9-2-1-5-19-9/h1-6,19H,(H,20,21) |
| InChIK | QLYXSTHYWALFCD-UHFFFAOYSA-N |
| TotalMolweight | 291.232 |
| Molweight | 291.232 |
| MonoisotopicMass | 291.061946 |
| CLogP | 2.0672 |
| CLogS | -3.76 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 217.27 |
| Relative PSA | 0.23956 |
| PolarSurfaceArea | 68.68 |
| Druglikeness | -2.8021 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; polyhalo aromatic ring |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide | 2 - (E)-2-cyano-3-(1H-pyrrol-2-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
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