[(E)-[1-amino-2-(3-cyclopropylimidazo[4,5-b]pyridin-2-yl)ethylidene]amino] 4-(trifluoromethoxy)benzoate
Formula:C19H16N5O3F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[1-amino-2-(3-cyclopropylimidazo[4,5-b]pyridin-2-yl)ethylidene]amino] 4-(trifluoromethoxy)benzoate is a drug-like molecule.
| MolName | [(E)-[1-amino-2-(3-cyclopropylimidazo[4,5-b]pyridin-2-yl)ethylidene]amino] 4-(trifluoromethoxy)benzoate |
| MolecularFormula | C19H16N5O3F3 |
| Smiles | N/C(/Cc(n1C2CC2)nc2c1nccc2)=N/OC(c(cc1)ccc1OC(F)(F)F)=O |
| InChI | InChI=1S/C19H16F3N5O3/c20-19(21,22)29-13-7-3-11(4-8-13)18(28)30-26-15(23)10-16-25-14-2-1-9-24-17(14)27(16)12-5-6-12/h1-4,7-9,12H,5-6,10H2,(H2,23,26) |
| InChIK | ZTRHHDUPBPMVOA-UHFFFAOYSA-N |
| TotalMolweight | 419.362 |
| Molweight | 419.362 |
| MonoisotopicMass | 419.120524 |
| CLogP | 3.8909 |
| CLogS | -3.738 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 293.32 |
| Relative PSA | 0.30216 |
| PolarSurfaceArea | 104.62 |
| Druglikeness | -8.7746 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - [(E)-[1-amino-2-(3-cyclopropylimidazo[4,5-b]pyridin-2-yl)ethylidene]amino] 4-(trifluoromethoxy)benzoate | 2 - [(E)-[1-amino-2-(3-cyclopropylimidazo[4,5-b]pyridin-2-yl)ethylidene]amino] 4-(trifluoromethoxy)benzoate
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