4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

C15H9F2N5O3 — CID 139434659

About 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 139434659) has the molecular formula C15H9F2N5O3 and a molecular weight of 345.27 g/mol. Its IUPAC name is 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
• PubChem CID: 139434659
• Molecular Formula: C15H9F2N5O3
• Molecular Weight: 345.27 g/mol
• Exact Mass: 345.07
• IUPAC Name: 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
• SMILES: O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
• InChI: InChI=1S/C15H9F2N5O3/c16-9-5-8(15(24)25)12(6-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-7H,(H,19,23)(H,24,25)
• InChIKey: WEBVQIJGIZVRGA-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 110.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.27
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 139434659) is 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

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

The canonical SMILES for 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.

What is the InChIKey of 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?

The InChIKey is WEBVQIJGIZVRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2N5O3/c16-9-5-8(15(24)25)12(6-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-7H,(H,19,23)(H,24,25).

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

4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 345.27 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 139434659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).