5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)pyridine-2-carboxylic acid

C30H23FN12O8 — CID 167013650

About 5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)pyridine-2-carboxylic acid

5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)pyridine-2-carboxylic acid (PubChem CID 167013650) has the molecular formula C30H23FN12O8 and a molecular weight of 698.59 g/mol. Its IUPAC name is 5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)pyridine-2-carboxylic acid
• PubChem CID: 167013650
• Molecular Formula: C30H23FN12O8
• Molecular Weight: 698.59 g/mol
• Exact Mass: 698.17
• IUPAC Name: 5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)pyridine-2-carboxylic acid
• SMILES: O=C(Nc1cc(OCCCCOc2cnc(C(=O)O)c(NC(=O)c3ccc4nnnn4n3)c2)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
• InChI: InChI=1S/C30H23FN12O8/c31-18-12-17(29(46)47)21(34-27(44)19-3-5-24(37-36-19)42-8-7-32-15-42)13-23(18)51-10-2-1-9-50-16-11-22(26(30(48)49)33-14-16)35-28(45)20-4-6-25-38-40-41-43(25)39-20/h3-8,11-15H,1-2,9-10H2,(H,34,44)(H,35,45)(H,46,47)(H,48,49)
• InChIKey: IFZLQINWLCLJIE-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 263.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.59
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)pyridine-2-carboxylic acid?

The IUPAC name of 5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)pyridine-2-carboxylic acid (CID 167013650) is 5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)pyridine-2-carboxylic acid?

The canonical SMILES for 5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)pyridine-2-carboxylic acid is O=C(Nc1cc(OCCCCOc2cnc(C(=O)O)c(NC(=O)c3ccc4nnnn4n3)c2)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.

What is the InChIKey of 5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)pyridine-2-carboxylic acid?

The InChIKey is IFZLQINWLCLJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN12O8/c31-18-12-17(29(46)47)21(34-27(44)19-3-5-24(37-36-19)42-8-7-32-15-42)13-23(18)51-10-2-1-9-50-16-11-22(26(30(48)49)33-14-16)35-28(45)20-4-6-25-38-40-41-43(25)39-20/h3-8,11-15H,1-2,9-10H2,(H,34,44)(H,35,45)(H,46,47)(H,48,49).

What are the key properties of 5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)pyridine-2-carboxylic acid?

5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)pyridine-2-carboxylic acid has a molecular weight of 698.59 g/mol, XLogP of 2.17, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)pyridine-2-carboxylic acid is sourced from PubChem (CID 167013650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).