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

C31H23F2N11O6 — CID 162752389

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

5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (PubChem CID 162752389) has the molecular formula C31H23F2N11O6 and a molecular weight of 683.59 g/mol. Its IUPAC name is 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.

Molecular Properties

• Compound Name: 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
• PubChem CID: 162752389
• Molecular Formula: C31H23F2N11O6
• Molecular Weight: 683.59 g/mol
• Exact Mass: 683.18
• IUPAC Name: 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
• SMILES: COC(=O)c1cc(F)c(CCCc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
• InChI: InChI=1S/C31H23F2N11O6/c1-50-31(49)19-14-21(33)17(12-25(19)36-28(45)22-5-7-26(38-37-22)43-10-9-34-15-43)4-2-3-16-11-24(18(30(47)48)13-20(16)32)35-29(46)23-6-8-27-39-41-42-44(27)40-23/h5-15H,2-4H2,1H3,(H,35,46)(H,36,45)(H,47,48)
• InChIKey: XANBVMLPWCCPLM-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 221.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.59
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?

The IUPAC name of 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (CID 162752389) is 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.

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

The canonical SMILES for 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is COC(=O)c1cc(F)c(CCCc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.

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

The InChIKey is XANBVMLPWCCPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2N11O6/c1-50-31(49)19-14-21(33)17(12-25(19)36-28(45)22-5-7-26(38-37-22)43-10-9-34-15-43)4-2-3-16-11-24(18(30(47)48)13-20(16)32)35-29(46)23-6-8-27-39-41-42-44(27)40-23/h5-15H,2-4H2,1H3,(H,35,46)(H,36,45)(H,47,48).

What are the key properties of 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?

5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid has a molecular weight of 683.59 g/mol, XLogP of 2.94, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is sourced from PubChem (CID 162752389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).