About N-cyclohexyl-3-[4-[7-[3-(dimethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino]-1-methylpyrazole-4-carboxamide
N-cyclohexyl-3-[4-[7-[3-(dimethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino]-1-methylpyrazole-4-carboxamide (PubChem CID 139533576) has the molecular formula C32H39FN6O4
and a molecular weight of 590.70 g/mol. Its IUPAC name is N-cyclohexyl-3-[4-[7-[3-(dimethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino]-1-methylpyrazole-4-carboxamide.
Molecular Properties
| Compound Name | N-cyclohexyl-3-[4-[7-[3-(dimethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino]-1-methylpyrazole-4-carboxamide |
|---|
| PubChem CID | 139533576 |
|---|
| Molecular Formula | C32H39FN6O4 |
|---|
| Molecular Weight | 590.70 g/mol |
|---|
| Exact Mass | 590.30 |
|---|
| IUPAC Name | N-cyclohexyl-3-[4-[7-[3-(dimethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino]-1-methylpyrazole-4-carboxamide |
|---|
| SMILES | COc1cc2c(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3F)ccnc2cc1OCCCN(C)C |
|---|
| InChI | InChI=1S/C32H39FN6O4/c1-38(2)15-8-16-42-30-19-26-23(18-29(30)41-4)27(13-14-34-26)43-28-12-11-22(17-25(28)33)35-31-24(20-39(3)37-31)32(40)36-21-9-6-5-7-10-21/h11-14,17-21H,5-10,15-16H2,1-4H3,(H,35,37)(H,36,40) |
|---|
| InChIKey | OUQYMPVCXDWPGK-UHFFFAOYSA-N |
|---|
| XLogP | 6.04 |
|---|
| TPSA | 102.77 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 590.70 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze N-cyclohexyl-3-[4-[7-[3-(dimethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino]-1-methylpyrazole-4-carboxamide 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-cyclohexyl-3-[4-[7-[3-(dimethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-cyclohexyl-3-[4-[7-[3-(dimethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino]-1-methylpyrazole-4-carboxamide (CID 139533576) is N-cyclohexyl-3-[4-[7-[3-(dimethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-cyclohexyl-3-[4-[7-[3-(dimethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-cyclohexyl-3-[4-[7-[3-(dimethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino]-1-methylpyrazole-4-carboxamide is COc1cc2c(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3F)ccnc2cc1OCCCN(C)C.
What is the InChIKey of N-cyclohexyl-3-[4-[7-[3-(dimethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino]-1-methylpyrazole-4-carboxamide?
The InChIKey is OUQYMPVCXDWPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN6O4/c1-38(2)15-8-16-42-30-19-26-23(18-29(30)41-4)27(13-14-34-26)43-28-12-11-22(17-25(28)33)35-31-24(20-39(3)37-31)32(40)36-21-9-6-5-7-10-21/h11-14,17-21H,5-10,15-16H2,1-4H3,(H,35,37)(H,36,40).
What are the key properties of N-cyclohexyl-3-[4-[7-[3-(dimethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino]-1-methylpyrazole-4-carboxamide?
N-cyclohexyl-3-[4-[7-[3-(dimethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino]-1-methylpyrazole-4-carboxamide has a molecular weight of 590.70 g/mol, XLogP of 6.04, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[4-[7-[3-(dimethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 139533576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).