(E)-2-cyano-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
Formula:C32H27N6O2F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide |
| MolecularFormula | C32H27N6O2F |
| Smiles | N#C/C(/C(NCCCn1cncc1)=O)=C\c1cn(-c2ccccc2)nc1-c(cc1)ccc1OCc(cc1)ccc1F |
| InChI | InChI=1S/C32H27FN6O2/c33-28-11-7-24(8-12-28)22-41-30-13-9-25(10-14-30)31-27(21-39(37-31)29-5-2-1-3-6-29)19-26(20-34)32(40)36-15-4-17-38-18-16-35-23-38/h1-3,5-14,16,18-19,21,23H,4,15,17,22H2,(H,36,40) |
| InChIK | PJMTXRAVJYYZMF-UHFFFAOYSA-N |
| TotalMolweight | 546.604 |
| Molweight | 546.604 |
| MonoisotopicMass | 546.217952 |
| CLogP | 3.7396 |
| CLogS | -5.116 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 435.24 |
| Relative PSA | 0.1924 |
| PolarSurfaceArea | 97.76 |
| Druglikeness | 1.4892 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.56098 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 11 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 28 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-2-cyano-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide | 2 - (E)-2-cyano-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
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