5-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

C33H25ClN10O8 — CID 167013244

About 5-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

5-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013244) has the molecular formula C33H25ClN10O8 and a molecular weight of 725.08 g/mol. Its IUPAC name is 5-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 5-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
• PubChem CID: 167013244
• Molecular Formula: C33H25ClN10O8
• Molecular Weight: 725.08 g/mol
• Exact Mass: 724.15
• IUPAC Name: 5-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
• SMILES: COc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1OCCc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1Cl
• InChI: InChI=1S/C33H25ClN10O8/c1-51-26-13-20(33(49)50)25(38-31(46)23-3-5-29(42-40-23)44-10-8-36-17-44)15-27(26)52-11-6-18-12-19(32(47)48)24(14-21(18)34)37-30(45)22-2-4-28(41-39-22)43-9-7-35-16-43/h2-5,7-10,12-17H,6,11H2,1H3,(H,37,45)(H,38,46)(H,47,48)(H,49,50)
• InChIKey: KASPPYZCRBBZLN-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 238.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.08
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?

The IUPAC name of 5-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013244) is 5-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

What is the SMILES notation for 5-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?

The canonical SMILES for 5-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is COc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1OCCc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1Cl.

What is the InChIKey of 5-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?

The InChIKey is KASPPYZCRBBZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClN10O8/c1-51-26-13-20(33(49)50)25(38-31(46)23-3-5-29(42-40-23)44-10-8-36-17-44)15-27(26)52-11-6-18-12-19(32(47)48)24(14-21(18)34)37-30(45)22-2-4-28(41-39-22)43-9-7-35-16-43/h2-5,7-10,12-17H,6,11H2,1H3,(H,37,45)(H,38,46)(H,47,48)(H,49,50).

What are the key properties of 5-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?

5-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 725.08 g/mol, XLogP of 3.82, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).