3-chloro-N-[(Z)-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
Formula:C18H11N4OClF6
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
3-chloro-N-[(Z)-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is not a drug-like molecule.
| MolName | 3-chloro-N-[(Z)-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine |
| MolecularFormula | C18H11N4OClF6 |
| Smiles | FC(c1cc(Cl)c(N/N=C\c2cccn2-c(cc2)ccc2OC(F)(F)F)nc1)(F)F |
| InChI | InChI=1S/C18H11ClF6N4O/c19-15-8-11(17(20,21)22)9-26-16(15)28-27-10-13-2-1-7-29(13)12-3-5-14(6-4-12)30-18(23,24)25/h1-10H,(H,26,28) |
| InChIK | BQSAHQXKFMHFDM-UHFFFAOYSA-N |
| TotalMolweight | 448.753 |
| Molweight | 448.753 |
| MonoisotopicMass | 448.052556 |
| CLogP | 6.9836 |
| CLogS | -7.753 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 301.3 |
| Relative PSA | 0.16864 |
| PolarSurfaceArea | 51.44 |
| Druglikeness | -7.1697 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 3-chloro-N-[(Z)-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine | 2 - 3-chloro-N-[(Z)-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
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