6-chloro-4-[[6-[4-[2-[4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methoxycarbonylphenyl]propyl]imidazol-1-yl]pyridazine-3-carbonyl]amino]pyridazine-3-carboxylic acid

C32H25ClN12O6 — CID 160672833

About 6-chloro-4-[[6-[4-[2-[4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methoxycarbonylphenyl]propyl]imidazol-1-yl]pyridazine-3-carbonyl]amino]pyridazine-3-carboxylic acid

6-chloro-4-[[6-[4-[2-[4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methoxycarbonylphenyl]propyl]imidazol-1-yl]pyridazine-3-carbonyl]amino]pyridazine-3-carboxylic acid (PubChem CID 160672833) has the molecular formula C32H25ClN12O6 and a molecular weight of 709.08 g/mol. Its IUPAC name is 6-chloro-4-[[6-[4-[2-[4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methoxycarbonylphenyl]propyl]imidazol-1-yl]pyridazine-3-carbonyl]amino]pyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-4-[[6-[4-[2-[4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methoxycarbonylphenyl]propyl]imidazol-1-yl]pyridazine-3-carbonyl]amino]pyridazine-3-carboxylic acid
• PubChem CID: 160672833
• Molecular Formula: C32H25ClN12O6
• Molecular Weight: 709.08 g/mol
• Exact Mass: 708.17
• IUPAC Name: 6-chloro-4-[[6-[4-[2-[4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methoxycarbonylphenyl]propyl]imidazol-1-yl]pyridazine-3-carbonyl]amino]pyridazine-3-carboxylic acid
• SMILES: COC(=O)c1cc(C(C)Cc2cn(-c3ccc(C(=O)Nc4cc(Cl)nnc4C(=O)O)nn3)cn2)ccc1NC(=O)c1ccc(-n2ccnc2)nn1
• InChI: InChI=1S/C32H25ClN12O6/c1-17(18-3-4-21(20(12-18)32(50)51-2)36-29(46)22-5-7-26(41-38-22)44-10-9-34-15-44)11-19-14-45(16-35-19)27-8-6-23(39-42-27)30(47)37-24-13-25(33)40-43-28(24)31(48)49/h3-10,12-17H,11H2,1-2H3,(H,36,46)(H,48,49)(H,37,40,47)
• InChIKey: RNDPQIJQGDHECM-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 234.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.08
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[6-[4-[2-[4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methoxycarbonylphenyl]propyl]imidazol-1-yl]pyridazine-3-carbonyl]amino]pyridazine-3-carboxylic acid?

The IUPAC name of 6-chloro-4-[[6-[4-[2-[4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methoxycarbonylphenyl]propyl]imidazol-1-yl]pyridazine-3-carbonyl]amino]pyridazine-3-carboxylic acid (CID 160672833) is 6-chloro-4-[[6-[4-[2-[4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methoxycarbonylphenyl]propyl]imidazol-1-yl]pyridazine-3-carbonyl]amino]pyridazine-3-carboxylic acid.

What is the SMILES notation for 6-chloro-4-[[6-[4-[2-[4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methoxycarbonylphenyl]propyl]imidazol-1-yl]pyridazine-3-carbonyl]amino]pyridazine-3-carboxylic acid?

The canonical SMILES for 6-chloro-4-[[6-[4-[2-[4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methoxycarbonylphenyl]propyl]imidazol-1-yl]pyridazine-3-carbonyl]amino]pyridazine-3-carboxylic acid is COC(=O)c1cc(C(C)Cc2cn(-c3ccc(C(=O)Nc4cc(Cl)nnc4C(=O)O)nn3)cn2)ccc1NC(=O)c1ccc(-n2ccnc2)nn1.

What is the InChIKey of 6-chloro-4-[[6-[4-[2-[4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methoxycarbonylphenyl]propyl]imidazol-1-yl]pyridazine-3-carbonyl]amino]pyridazine-3-carboxylic acid?

The InChIKey is RNDPQIJQGDHECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN12O6/c1-17(18-3-4-21(20(12-18)32(50)51-2)36-29(46)22-5-7-26(41-38-22)44-10-9-34-15-44)11-19-14-45(16-35-19)27-8-6-23(39-42-27)30(47)37-24-13-25(33)40-43-28(24)31(48)49/h3-10,12-17H,11H2,1-2H3,(H,36,46)(H,48,49)(H,37,40,47).

What are the key properties of 6-chloro-4-[[6-[4-[2-[4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methoxycarbonylphenyl]propyl]imidazol-1-yl]pyridazine-3-carbonyl]amino]pyridazine-3-carboxylic acid?

6-chloro-4-[[6-[4-[2-[4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methoxycarbonylphenyl]propyl]imidazol-1-yl]pyridazine-3-carbonyl]amino]pyridazine-3-carboxylic acid has a molecular weight of 709.08 g/mol, XLogP of 3.42, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[[6-[4-[2-[4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methoxycarbonylphenyl]propyl]imidazol-1-yl]pyridazine-3-carbonyl]amino]pyridazine-3-carboxylic acid is sourced from PubChem (CID 160672833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).