(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-1-phenyl-3-propyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
Formula:C22H18N4OClF
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-1-phenyl-3-propyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile is a drug-like molecule.
| MolName | (4S)-6-amino-4-(2-chloro-6-fluorophenyl)-1-phenyl-3-propyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile |
| MolecularFormula | C22H18N4OClF |
| Smiles | CCCc(c([C@@H]1c(c(F)ccc2)c2Cl)c2OC(N)=C1C#N)nn2-c1ccccc1 |
| InChI | InChI=1S/C22H18ClFN4O/c1-2-7-17-20-18(19-15(23)10-6-11-16(19)24)14(12-25)21(26)29-22(20)28(27-17)13-8-4-3-5-9-13/h3-6,8-11,18H,2,7,26H2,1H3/t18-/m0/s1 |
| InChIK | GFLBAOUXRSCWGP-SFHVURJKSA-N |
| TotalMolweight | 408.863 |
| Molweight | 408.863 |
| MonoisotopicMass | 408.115316 |
| CLogP | 3.8767 |
| CLogS | -7.072 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 304.44 |
| Relative PSA | 0.18615 |
| PolarSurfaceArea | 76.86 |
| Druglikeness | -4.9547 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.41379 |
| 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 | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (4S)-6-amino-4-(2-chloro-6-fluorophenyl)-1-phenyl-3-propyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile | 2 - (4S)-6-amino-4-(2-chloro-6-fluorophenyl)-1-phenyl-3-propyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
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