About N-[3-cyano-7-ethoxy-4-[3-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
N-[3-cyano-7-ethoxy-4-[3-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 145220728) has the molecular formula C31H33FN6O3
and a molecular weight of 556.64 g/mol. Its IUPAC name is N-[3-cyano-7-ethoxy-4-[3-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide.
Molecular Properties
| Compound Name | N-[3-cyano-7-ethoxy-4-[3-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide |
|---|
| PubChem CID | 145220728 |
|---|
| Molecular Formula | C31H33FN6O3 |
|---|
| Molecular Weight | 556.64 g/mol |
|---|
| Exact Mass | 556.26 |
|---|
| IUPAC Name | N-[3-cyano-7-ethoxy-4-[3-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide |
|---|
| SMILES | CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C)c(F)c3)c2cc1NC(=O)CCCN(C)C |
|---|
| InChI | InChI=1S/C31H33FN6O3/c1-5-40-29-16-25-23(15-26(29)37-30(39)9-7-13-38(3)4)31(21(17-33)18-35-25)36-22-10-11-28(24(32)14-22)41-19-27-20(2)8-6-12-34-27/h6,8,10-12,14-16,18H,5,7,9,13,19H2,1-4H3,(H,35,36)(H,37,39) |
|---|
| InChIKey | ABGGVUAOCXKIPW-UHFFFAOYSA-N |
|---|
| XLogP | 5.95 |
|---|
| TPSA | 112.40 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 556.64 |
| LogP ≤ 5 | 5.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-[3-cyano-7-ethoxy-4-[3-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide 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-[3-cyano-7-ethoxy-4-[3-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?
The IUPAC name of N-[3-cyano-7-ethoxy-4-[3-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide (CID 145220728) is N-[3-cyano-7-ethoxy-4-[3-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide.
What is the SMILES notation for N-[3-cyano-7-ethoxy-4-[3-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?
The canonical SMILES for N-[3-cyano-7-ethoxy-4-[3-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C)c(F)c3)c2cc1NC(=O)CCCN(C)C.
What is the InChIKey of N-[3-cyano-7-ethoxy-4-[3-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?
The InChIKey is ABGGVUAOCXKIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O3/c1-5-40-29-16-25-23(15-26(29)37-30(39)9-7-13-38(3)4)31(21(17-33)18-35-25)36-22-10-11-28(24(32)14-22)41-19-27-20(2)8-6-12-34-27/h6,8,10-12,14-16,18H,5,7,9,13,19H2,1-4H3,(H,35,36)(H,37,39).
What are the key properties of N-[3-cyano-7-ethoxy-4-[3-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?
N-[3-cyano-7-ethoxy-4-[3-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 556.64 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-7-ethoxy-4-[3-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 145220728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).