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

C30H24FN11O8 — CID 162752185

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

4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 162752185) has the molecular formula C30H24FN11O8 and a molecular weight of 685.59 g/mol. Its IUPAC name is 4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
• PubChem CID: 162752185
• Molecular Formula: C30H24FN11O8
• Molecular Weight: 685.59 g/mol
• Exact Mass: 685.18
• IUPAC Name: 4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
• SMILES: COc1cc(C(=O)O)c(NC(=O)C2=NN3NNN=C3C=C2)cc1OCCc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
• InChI: InChI=1S/C30H24FN11O8/c1-49-23-12-17(30(47)48)22(34-28(44)20-3-5-26-37-39-40-42(26)38-20)13-24(23)50-9-6-15-10-21(16(29(45)46)11-18(15)31)33-27(43)19-2-4-25(36-35-19)41-8-7-32-14-41/h2-5,7-8,10-14,39-40H,6,9H2,1H3,(H,33,43)(H,34,44)(H,45,46)(H,47,48)
• InChIKey: RDVPMXKQOVOXCP-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 246.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.59
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 162752185) is 4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

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

The canonical SMILES for 4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is COc1cc(C(=O)O)c(NC(=O)C2=NN3NNN=C3C=C2)cc1OCCc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.

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

The InChIKey is RDVPMXKQOVOXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN11O8/c1-49-23-12-17(30(47)48)22(34-28(44)20-3-5-26-37-39-40-42(26)38-20)13-24(23)50-9-6-15-10-21(16(29(45)46)11-18(15)31)33-27(43)19-2-4-25(36-35-19)41-8-7-32-14-41/h2-5,7-8,10-14,39-40H,6,9H2,1H3,(H,33,43)(H,34,44)(H,45,46)(H,47,48).

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

4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 685.59 g/mol, XLogP of 1.58, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 162752185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).