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

C29H19F2N11O7 — CID 162752361

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

4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 162752361) has the molecular formula C29H19F2N11O7 and a molecular weight of 671.54 g/mol. Its IUPAC name is 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
• PubChem CID: 162752361
• Molecular Formula: C29H19F2N11O7
• Molecular Weight: 671.54 g/mol
• Exact Mass: 671.14
• IUPAC Name: 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
• SMILES: O=C(Nc1cc(CCOc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
• InChI: InChI=1S/C29H19F2N11O7/c30-17-10-15(28(45)46)21(33-26(43)19-1-3-24(36-35-19)41-7-6-32-13-41)9-14(17)5-8-49-23-12-22(16(29(47)48)11-18(23)31)34-27(44)20-2-4-25-37-39-40-42(25)38-20/h1-4,6-7,9-13H,5,8H2,(H,33,43)(H,34,44)(H,45,46)(H,47,48)
• InChIKey: ZIOICHBSXANEBR-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 241.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.54
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?

The IUPAC name of 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 162752361) is 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

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

The canonical SMILES for 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(CCOc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.

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

The InChIKey is ZIOICHBSXANEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F2N11O7/c30-17-10-15(28(45)46)21(33-26(43)19-1-3-24(36-35-19)41-7-6-32-13-41)9-14(17)5-8-49-23-12-22(16(29(47)48)11-18(23)31)34-27(44)20-2-4-25-37-39-40-42(25)38-20/h1-4,6-7,9-13H,5,8H2,(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]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?

4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 671.54 g/mol, XLogP of 2.30, 11 rotatable bonds, 4 hydrogen bond donors, and 14 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]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 162752361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).