(4S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-fluorophenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
Formula:C29H28N3O4F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-fluorophenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one is not a drug-like molecule.
| MolName | (4S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-fluorophenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one |
| MolecularFormula | C29H28N3O4F |
| Smiles | Cc(cc1C)cc(-c2n[nH]c3c2[C@@H](c(cccc2)c2F)N(CCc(cc2)cc(OC)c2OC)C3=O)c1O |
| InChI | InChI=1S/C29H28FN3O4/c1-16-13-17(2)28(34)20(14-16)25-24-26(32-31-25)29(35)33(27(24)19-7-5-6-8-21(19)30)12-11-18-9-10-22(36-3)23(15-18)37-4/h5-10,13-15,27,34H,11-12H2,1-4H3,(H,31,32)/t27-/m1/s1 |
| InChIK | UJZXDCMKFQACTI-HHHXNRCGSA-N |
| TotalMolweight | 501.556 |
| Molweight | 501.556 |
| MonoisotopicMass | 501.206385 |
| CLogP | 4.8003 |
| CLogS | -5.308 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 377.18 |
| Relative PSA | 0.19792 |
| PolarSurfaceArea | 87.68 |
| Druglikeness | 4.1738 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.43243 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 10 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (4S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-fluorophenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one | 2 - (4S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-fluorophenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
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