4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
C30H22FN11O8 — CID 162752101
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1CCOc1cc(NC(=O)c2ccc3nnnn3n2)c(C(=O)O)cc1F
InChIInChI=1S/C30H22FN11O8/c1-49-23-12-17(30(47)48)21(33-27(43)19-2-4-25(36-35-19)41-8-7-32-14-41)10-15(23)6-9-50-24-13-22(16(29(45)46)11-18(24)31)34-28(44)20-3-5-26-37-39-40-42(26)38-20/h2-5,7-8,10-14H,6,9H2,1H3,(H,33,43)(H,34,44)(H,45,46)(H,47,48)
InChIKeyZEYRRLFQLYVZQH-UHFFFAOYSA-N
MW683.57 g/mol
LogP2.17
Rot. Bonds12
About 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid (PubChem CID 162752101) has the molecular formula C30H22FN11O8 and a molecular weight of 683.57 g/mol. Its IUPAC name is 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid.
Molecular Properties
| Compound Name | 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid |
|---|---|
| PubChem CID | 162752101 |
| Molecular Formula | C30H22FN11O8 |
| Molecular Weight | 683.57 g/mol |
| Exact Mass | 683.16 |
| IUPAC Name | 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid |
| SMILES | COc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1CCOc1cc(NC(=O)c2ccc3nnnn3n2)c(C(=O)O)cc1F |
| InChI | InChI=1S/C30H22FN11O8/c1-49-23-12-17(30(47)48)21(33-27(43)19-2-4-25(36-35-19)41-8-7-32-14-41)10-15(23)6-9-50-24-13-22(16(29(45)46)11-18(24)31)34-28(44)20-3-5-26-37-39-40-42(26)38-20/h2-5,7-8,10-14H,6,9H2,1H3,(H,33,43)(H,34,44)(H,45,46)(H,47,48) |
| InChIKey | ZEYRRLFQLYVZQH-UHFFFAOYSA-N |
| XLogP | 2.17 |
| TPSA | 250.83 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 50 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 683.57 |
| LogP ≤ 5 | 2.17 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 15 |
Frequently Asked Questions
What is the IUPAC name of 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The IUPAC name of 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid (CID 162752101) is 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid.
What is the SMILES notation for 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The canonical SMILES for 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid is COc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1CCOc1cc(NC(=O)c2ccc3nnnn3n2)c(C(=O)O)cc1F.
What is the InChIKey of 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The InChIKey is ZEYRRLFQLYVZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN11O8/c1-49-23-12-17(30(47)48)21(33-27(43)19-2-4-25(36-35-19)41-8-7-32-14-41)10-15(23)6-9-50-24-13-22(16(29(45)46)11-18(24)31)34-28(44)20-3-5-26-37-39-40-42(26)38-20/h2-5,7-8,10-14H,6,9H2,1H3,(H,33,43)(H,34,44)(H,45,46)(H,47,48).
What are the key properties of 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid has a molecular weight of 683.57 g/mol, XLogP of 2.17, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid is sourced from PubChem (CID 162752101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162752101 — identifiers, structure, computed properties (public domain)
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