About N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide
N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide (PubChem CID 91541281) has the molecular formula C29H31FN6O2
and a molecular weight of 514.61 g/mol. Its IUPAC name is N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide.
Molecular Properties
| Compound Name | N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide |
|---|
| PubChem CID | 91541281 |
|---|
| Molecular Formula | C29H31FN6O2 |
|---|
| Molecular Weight | 514.61 g/mol |
|---|
| Exact Mass | 514.25 |
|---|
| IUPAC Name | N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide |
|---|
| SMILES | CCN(C)CCN(CC)C(=O)c1ccc(Nc2ccc(-c3ccc4c(O)[nH]cc4c3)n3ccnc23)cc1F |
|---|
| InChI | InChI=1S/C29H31FN6O2/c1-4-34(3)14-15-35(5-2)29(38)23-9-7-21(17-24(23)30)33-25-10-11-26(36-13-12-31-27(25)36)19-6-8-22-20(16-19)18-32-28(22)37/h6-13,16-18,32-33,37H,4-5,14-15H2,1-3H3 |
|---|
| InChIKey | QBIAGOQFGVQZOB-UHFFFAOYSA-N |
|---|
| XLogP | 5.48 |
|---|
| TPSA | 88.90 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 514.61 |
| LogP ≤ 5 | 5.48 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide?
The IUPAC name of N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide (CID 91541281) is N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide.
What is the SMILES notation for N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide?
The canonical SMILES for N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide is CCN(C)CCN(CC)C(=O)c1ccc(Nc2ccc(-c3ccc4c(O)[nH]cc4c3)n3ccnc23)cc1F.
What is the InChIKey of N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide?
The InChIKey is QBIAGOQFGVQZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-4-34(3)14-15-35(5-2)29(38)23-9-7-21(17-24(23)30)33-25-10-11-26(36-13-12-31-27(25)36)19-6-8-22-20(16-19)18-32-28(22)37/h6-13,16-18,32-33,37H,4-5,14-15H2,1-3H3.
What are the key properties of N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide?
N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide has a molecular weight of 514.61 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide is sourced from PubChem (CID 91541281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).