About ethyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate
ethyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate (PubChem CID 146653459) has the molecular formula C27H23ClFN5O3
and a molecular weight of 519.96 g/mol. Its IUPAC name is ethyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate.
Molecular Properties
| Compound Name | ethyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate |
|---|
| PubChem CID | 146653459 |
|---|
| Molecular Formula | C27H23ClFN5O3 |
|---|
| Molecular Weight | 519.96 g/mol |
|---|
| Exact Mass | 519.15 |
|---|
| IUPAC Name | ethyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate |
|---|
| SMILES | CCOC(=O)CCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl |
|---|
| InChI | InChI=1S/C27H23ClFN5O3/c1-2-37-23(35)8-5-13-31-26-22(28)14-21(25(29)32-26)24-19-6-3-4-7-20(19)27(36)34(33-24)16-18-11-9-17(15-30)10-12-18/h3-4,6-7,9-12,14H,2,5,8,13,16H2,1H3,(H,31,32) |
|---|
| InChIKey | DXHKFYOCTNEYTC-UHFFFAOYSA-N |
|---|
| XLogP | 4.93 |
|---|
| TPSA | 109.90 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 519.96 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze ethyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate 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 ethyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate?
The IUPAC name of ethyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate (CID 146653459) is ethyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate is CCOC(=O)CCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.
What is the InChIKey of ethyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate?
The InChIKey is DXHKFYOCTNEYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN5O3/c1-2-37-23(35)8-5-13-31-26-22(28)14-21(25(29)32-26)24-19-6-3-4-7-20(19)27(36)34(33-24)16-18-11-9-17(15-30)10-12-18/h3-4,6-7,9-12,14H,2,5,8,13,16H2,1H3,(H,31,32).
What are the key properties of ethyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate?
ethyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate has a molecular weight of 519.96 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate is sourced from PubChem (CID 146653459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).