(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C22H16N3O3F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H16N3O3F |
| Smiles | O/C(/c(cc1)ccc1F)=C(\[C@@H](c1ccncc1)N(Cc1cnccc1)C1=O)/C1=O |
| InChI | InChI=1S/C22H16FN3O3/c23-17-5-3-16(4-6-17)20(27)18-19(15-7-10-24-11-8-15)26(22(29)21(18)28)13-14-2-1-9-25-12-14/h1-12,19,27H,13H2/t19-/m1/s1 |
| InChIK | HNJDSWHGSUEGTE-LJQANCHMSA-N |
| TotalMolweight | 389.385 |
| Molweight | 389.385 |
| MonoisotopicMass | 389.11757 |
| CLogP | 1.4562 |
| CLogS | -2.195 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 284.48 |
| Relative PSA | 0.22733 |
| PolarSurfaceArea | 83.39 |
| Druglikeness | -0.77504 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | this enantiomer |
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1 - (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
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