5-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid
C31H24FN11O7 — CID 162752241
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid
SMILESCOc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1CCCc1cc(NC(=O)c2ccc3nnnn3n2)c(C(=O)O)cc1F
InChIInChI=1S/C31H24FN11O7/c1-50-25-14-24(35-28(44)21-5-7-26(37-36-21)42-10-9-33-15-42)18(30(46)47)11-17(25)4-2-3-16-12-23(19(31(48)49)13-20(16)32)34-29(45)22-6-8-27-38-40-41-43(27)39-22/h5-15H,2-4H2,1H3,(H,34,45)(H,35,44)(H,46,47)(H,48,49)
InChIKeySSHVEBGUTZMYPR-UHFFFAOYSA-N
MW681.60 g/mol
LogP2.72
Rot. Bonds12
About 5-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid
5-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid (PubChem CID 162752241) has the molecular formula C31H24FN11O7 and a molecular weight of 681.60 g/mol. Its IUPAC name is 5-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid.
Molecular Properties
| Compound Name | 5-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid |
|---|---|
| PubChem CID | 162752241 |
| Molecular Formula | C31H24FN11O7 |
| Molecular Weight | 681.60 g/mol |
| Exact Mass | 681.18 |
| IUPAC Name | 5-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid |
| SMILES | COc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1CCCc1cc(NC(=O)c2ccc3nnnn3n2)c(C(=O)O)cc1F |
| InChI | InChI=1S/C31H24FN11O7/c1-50-25-14-24(35-28(44)21-5-7-26(37-36-21)42-10-9-33-15-42)18(30(46)47)11-17(25)4-2-3-16-12-23(19(31(48)49)13-20(16)32)34-29(45)22-6-8-27-38-40-41-43(27)39-22/h5-15H,2-4H2,1H3,(H,34,45)(H,35,44)(H,46,47)(H,48,49) |
| InChIKey | SSHVEBGUTZMYPR-UHFFFAOYSA-N |
| XLogP | 2.72 |
| TPSA | 241.60 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 50 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 681.60 |
| LogP ≤ 5 | 2.72 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 14 |
Frequently Asked Questions
What is the IUPAC name of 5-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid?
The IUPAC name of 5-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid (CID 162752241) is 5-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid.
What is the SMILES notation for 5-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid?
The canonical SMILES for 5-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid is COc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1CCCc1cc(NC(=O)c2ccc3nnnn3n2)c(C(=O)O)cc1F.
What is the InChIKey of 5-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid?
The InChIKey is SSHVEBGUTZMYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN11O7/c1-50-25-14-24(35-28(44)21-5-7-26(37-36-21)42-10-9-33-15-42)18(30(46)47)11-17(25)4-2-3-16-12-23(19(31(48)49)13-20(16)32)34-29(45)22-6-8-27-38-40-41-43(27)39-22/h5-15H,2-4H2,1H3,(H,34,45)(H,35,44)(H,46,47)(H,48,49).
What are the key properties of 5-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid?
5-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid has a molecular weight of 681.60 g/mol, XLogP of 2.72, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid is sourced from PubChem (CID 162752241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162752241 — identifiers, structure, computed properties (public domain)
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