4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]-2-methylpropyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

C34H26F2N10O6 — CID 167013439

About 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]-2-methylpropyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]-2-methylpropyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013439) has the molecular formula C34H26F2N10O6 and a molecular weight of 708.64 g/mol. Its IUPAC name is 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]-2-methylpropyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]-2-methylpropyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
• PubChem CID: 167013439
• Molecular Formula: C34H26F2N10O6
• Molecular Weight: 708.64 g/mol
• Exact Mass: 708.20
• IUPAC Name: 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]-2-methylpropyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
• SMILES: CC(Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F)Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
• InChI: InChI=1S/C34H26F2N10O6/c1-18(10-19-12-27(21(33(49)50)14-23(19)35)39-31(47)25-2-4-29(43-41-25)45-8-6-37-16-45)11-20-13-28(22(34(51)52)15-24(20)36)40-32(48)26-3-5-30(44-42-26)46-9-7-38-17-46/h2-9,12-18H,10-11H2,1H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
• InChIKey: KUDSZAWAYAYWET-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 220.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.64
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]-2-methylpropyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013439) is 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]-2-methylpropyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

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

The canonical SMILES for 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]-2-methylpropyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is CC(Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F)Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.

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

The InChIKey is KUDSZAWAYAYWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F2N10O6/c1-18(10-19-12-27(21(33(49)50)14-23(19)35)39-31(47)25-2-4-29(43-41-25)45-8-6-37-16-45)11-20-13-28(22(34(51)52)15-24(20)36)40-32(48)26-3-5-30(44-42-26)46-9-7-38-17-46/h2-9,12-18H,10-11H2,1H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52).

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

4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]-2-methylpropyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 708.64 g/mol, XLogP of 4.24, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]-2-methylpropyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).