3-[4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyrimidin-2-yl]sulfanyl-5-(trifluoromethyl)pyridine-2-carboxamide
Formula:C19H11N4OCl2F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyrimidin-2-yl]sulfanyl-5-(trifluoromethyl)pyridine-2-carboxamide is a drug-like molecule.
| MolName | 3-[4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyrimidin-2-yl]sulfanyl-5-(trifluoromethyl)pyridine-2-carboxamide |
| MolecularFormula | C19H11N4OCl2F3S |
| Smiles | NC(c(ncc(C(F)(F)F)c1)c1Sc1nccc(/C=C/c(ccc(Cl)c2)c2Cl)n1)=O |
| InChI | InChI=1S/C19H11Cl2F3N4OS/c20-12-3-1-10(14(21)8-12)2-4-13-5-6-26-18(28-13)30-15-7-11(19(22,23)24)9-27-16(15)17(25)29/h1-9H,(H2,25,29) |
| InChIK | JVORPXXGVCQACT-UHFFFAOYSA-N |
| TotalMolweight | 471.289 |
| Molweight | 471.289 |
| MonoisotopicMass | 469.998269 |
| CLogP | 4.6213 |
| CLogS | -5.895 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 319.62 |
| Relative PSA | 0.24626 |
| PolarSurfaceArea | 107.06 |
| Druglikeness | -7.0001 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 3-[4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyrimidin-2-yl]sulfanyl-5-(trifluoromethyl)pyridine-2-carboxamide | 2 - 3-[4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyrimidin-2-yl]sulfanyl-5-(trifluoromethyl)pyridine-2-carboxamide
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