4-oxo-N-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide
Formula:C21H21N6O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-oxo-N-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide is a drug-like molecule.
| MolName | 4-oxo-N-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide |
| MolecularFormula | C21H21N6O3F3 |
| Smiles | O=C(CCC(N(CC1)CCN1c1cccc(C(F)(F)F)c1)=O)Nc(cc1)nc(N2)c1NC2=O |
| InChI | InChI=1S/C21H21F3N6O3/c22-21(23,24)13-2-1-3-14(12-13)29-8-10-30(11-9-29)18(32)7-6-17(31)26-16-5-4-15-19(27-16)28-20(33)25-15/h1-5,12H,6-11H2,(H3,25,26,27,28,31,33) |
| InChIK | QDWZMKPKVHFZEB-UHFFFAOYSA-N |
| TotalMolweight | 462.431 |
| Molweight | 462.431 |
| MonoisotopicMass | 462.162723 |
| CLogP | 2.2315 |
| CLogS | -4.992 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 325.03 |
| Relative PSA | 0.28173 |
| PolarSurfaceArea | 106.67 |
| Druglikeness | -1.196 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.60606 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 4-oxo-N-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide | 2 - 4-oxo-N-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide
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