2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

C48H34F5N15O9 — CID 159786063

About 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 159786063) has the molecular formula C48H34F5N15O9 and a molecular weight of 1059.89 g/mol. Its IUPAC name is 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

Molecular Properties

• Compound Name: 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
• PubChem CID: 159786063
• Molecular Formula: C48H34F5N15O9
• Molecular Weight: 1059.89 g/mol
• Exact Mass: 1059.26
• IUPAC Name: 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
• SMILES: COC(=O)c1c(F)c(F)c(F)c(F)c1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(F)cc(C)c1NC(=O)c1ccc(-n2ccnc2)nn1.O=C(Nc1ccccc1C(=O)O)c1ccc(-n2ccnc2)nn1
• InChI: InChI=1S/C17H14FN5O3.C16H9F4N5O3.C15H11N5O3/c1-10-7-11(18)8-12(17(25)26-2)15(10)20-16(24)13-3-4-14(22-21-13)23-6-5-19-9-23;1-28-16(27)9-10(17)11(18)12(19)13(20)14(9)22-15(26)7-2-3-8(24-23-7)25-5-4-21-6-25;21-14(17-11-4-2-1-3-10(11)15(22)23)12-5-6-13(19-18-12)20-8-7-16-9-20/h3-9H,1-2H3,(H,20,24);2-6H,1H3,(H,22,26);1-9H,(H,17,21)(H,22,23)
• InChIKey: NHYQNNGXHUVIGD-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 308.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.89
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

The IUPAC name of 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (CID 159786063) is 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

What is the SMILES notation for 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

The canonical SMILES for 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is COC(=O)c1c(F)c(F)c(F)c(F)c1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(F)cc(C)c1NC(=O)c1ccc(-n2ccnc2)nn1.O=C(Nc1ccccc1C(=O)O)c1ccc(-n2ccnc2)nn1.

What is the InChIKey of 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

The InChIKey is NHYQNNGXHUVIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O3.C16H9F4N5O3.C15H11N5O3/c1-10-7-11(18)8-12(17(25)26-2)15(10)20-16(24)13-3-4-14(22-21-13)23-6-5-19-9-23;1-28-16(27)9-10(17)11(18)12(19)13(20)14(9)22-15(26)7-2-3-8(24-23-7)25-5-4-21-6-25;21-14(17-11-4-2-1-3-10(11)15(22)23)12-5-6-13(19-18-12)20-8-7-16-9-20/h3-9H,1-2H3,(H,20,24);2-6H,1H3,(H,22,26);1-9H,(H,17,21)(H,22,23).

What are the key properties of 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 1059.89 g/mol, XLogP of 6.02, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 159786063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).