4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

C31H26FN11O6 — CID 162752191

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

4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 162752191) has the molecular formula C31H26FN11O6 and a molecular weight of 667.62 g/mol. Its IUPAC name is 4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
• PubChem CID: 162752191
• Molecular Formula: C31H26FN11O6
• Molecular Weight: 667.62 g/mol
• Exact Mass: 667.21
• IUPAC Name: 4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
• SMILES: CN1NN=C2C=CC(C(=O)Nc3cc(CCCc4cc(NC(=O)c5ccc(-n6ccnc6)nn5)c(C(=O)O)cc4F)ccc3C(=O)O)=NN21
• InChI: InChI=1S/C31H26FN11O6/c1-41-40-38-27-10-8-23(39-43(27)41)29(45)34-24-13-17(5-6-19(24)30(46)47)3-2-4-18-14-25(20(31(48)49)15-21(18)32)35-28(44)22-7-9-26(37-36-22)42-12-11-33-16-42/h5-16,40H,2-4H2,1H3,(H,34,45)(H,35,44)(H,46,47)(H,48,49)
• InChIKey: OTHFAXIQXLPPLE-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 219.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.62
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 162752191) is 4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

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

The canonical SMILES for 4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is CN1NN=C2C=CC(C(=O)Nc3cc(CCCc4cc(NC(=O)c5ccc(-n6ccnc6)nn5)c(C(=O)O)cc4F)ccc3C(=O)O)=NN21.

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

The InChIKey is OTHFAXIQXLPPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN11O6/c1-41-40-38-27-10-8-23(39-43(27)41)29(45)34-24-13-17(5-6-19(24)30(46)47)3-2-4-18-14-25(20(31(48)49)15-21(18)32)35-28(44)22-7-9-26(37-36-22)42-12-11-33-16-42/h5-16,40H,2-4H2,1H3,(H,34,45)(H,35,44)(H,46,47)(H,48,49).

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

4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 667.62 g/mol, XLogP of 2.47, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 162752191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).