[(E)-[amino-[7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]methylidene]amino] 3-(trifluoromethyl)benzoate
Formula:C22H13N5O2F6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-[7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]methylidene]amino] 3-(trifluoromethyl)benzoate is a drug-like molecule.
| MolName | [(E)-[amino-[7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]methylidene]amino] 3-(trifluoromethyl)benzoate |
| MolecularFormula | C22H13N5O2F6 |
| Smiles | N/C(/c1nn2c(-c3cccc(C(F)(F)F)c3)ccnc2c1)=N/OC(c1cc(C(F)(F)F)ccc1)=O |
| InChI | InChI=1S/C22H13F6N5O2/c23-21(24,25)14-5-1-3-12(9-14)17-7-8-30-18-11-16(31-33(17)18)19(29)32-35-20(34)13-4-2-6-15(10-13)22(26,27)28/h1-11H,(H2,29,32) |
| InChIK | JLMWFGXYUMVYQC-UHFFFAOYSA-N |
| TotalMolweight | 493.366 |
| Molweight | 493.366 |
| MonoisotopicMass | 493.097343 |
| CLogP | 4.4756 |
| CLogS | -6.716 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 333.71 |
| Relative PSA | 0.23886 |
| PolarSurfaceArea | 94.87 |
| Druglikeness | -6.0729 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [(E)-[amino-[7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]methylidene]amino] 3-(trifluoromethyl)benzoate | 2 - [(E)-[amino-[7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]methylidene]amino] 3-(trifluoromethyl)benzoate
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