methyl 4-bromo-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 5-cyano-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 3,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate

C86H65BrClF5N26O17 — CID 160951985

About methyl 4-bromo-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 5-cyano-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 3,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate

methyl 4-bromo-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 5-cyano-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 3,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate (PubChem CID 160951985) has the molecular formula C86H65BrClF5N26O17 and a molecular weight of 1944.98 g/mol. Its IUPAC name is methyl 4-bromo-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 5-cyano-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 3,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 4-bromo-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 5-cyano-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 3,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate
• PubChem CID: 160951985
• Molecular Formula: C86H65BrClF5N26O17
• Molecular Weight: 1944.98 g/mol
• Exact Mass: 1942.38
• IUPAC Name: methyl 4-bromo-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 5-cyano-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 3,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate
• SMILES: COC(=O)c1cc(C#N)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(F)c(Br)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(F)c(C2CC2)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(F)c(OC)c(F)c1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(OC)c(Cl)cc1NC(=O)c1ccc(-n2ccnc2)nn1
• InChI: InChI=1S/C19H16FN5O3.C17H14ClN5O4.C17H13F2N5O4.C17H11FN6O3.C16H11BrFN5O3/c1-28-19(27)13-8-14(20)12(11-2-3-11)9-16(13)22-18(26)15-4-5-17(24-23-15)25-7-6-21-10-25;1-26-14-7-10(17(25)27-2)13(8-11(14)18)20-16(24)12-3-4-15(22-21-12)23-6-5-19-9-23;1-27-15-10(18)7-9(17(26)28-2)14(13(15)19)21-16(25)11-3-4-12(23-22-11)24-6-5-20-8-24;1-27-17(26)11-6-10(8-19)12(18)7-14(11)21-16(25)13-2-3-15(23-22-13)24-5-4-20-9-24;1-26-16(25)9-6-11(18)10(17)7-13(9)20-15(24)12-2-3-14(22-21-12)23-5-4-19-8-23/h4-11H,2-3H2,1H3,(H,22,26);3-9H,1-2H3,(H,20,24);3-8H,1-2H3,(H,21,25);2-7,9H,1H3,(H,21,25);2-8H,1H3,(H,20,24)
• InChIKey: SVWMSXDYCCWDLG-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 537.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 38
• Rotatable Bonds: 23
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1944.98
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 5-cyano-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 3,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate?

The IUPAC name of methyl 4-bromo-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 5-cyano-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 3,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate (CID 160951985) is methyl 4-bromo-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 5-cyano-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 3,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate.

What is the SMILES notation for methyl 4-bromo-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 5-cyano-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 3,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate?

The canonical SMILES for methyl 4-bromo-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 5-cyano-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 3,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate is COC(=O)c1cc(C#N)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(F)c(Br)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(F)c(C2CC2)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(F)c(OC)c(F)c1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(OC)c(Cl)cc1NC(=O)c1ccc(-n2ccnc2)nn1.

What is the InChIKey of methyl 4-bromo-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 5-cyano-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 3,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate?

The InChIKey is SVWMSXDYCCWDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O3.C17H14ClN5O4.C17H13F2N5O4.C17H11FN6O3.C16H11BrFN5O3/c1-28-19(27)13-8-14(20)12(11-2-3-11)9-16(13)22-18(26)15-4-5-17(24-23-15)25-7-6-21-10-25;1-26-14-7-10(17(25)27-2)13(8-11(14)18)20-16(24)12-3-4-15(22-21-12)23-6-5-19-9-23;1-27-15-10(18)7-9(17(26)28-2)14(13(15)19)21-16(25)11-3-4-12(23-22-11)24-6-5-20-8-24;1-27-17(26)11-6-10(8-19)12(18)7-14(11)21-16(25)13-2-3-15(23-22-13)24-5-4-20-9-24;1-26-16(25)9-6-11(18)10(17)7-13(9)20-15(24)12-2-3-14(22-21-12)23-5-4-19-8-23/h4-11H,2-3H2,1H3,(H,22,26);3-9H,1-2H3,(H,20,24);3-8H,1-2H3,(H,21,25);2-7,9H,1H3,(H,21,25);2-8H,1H3,(H,20,24).

What are the key properties of methyl 4-bromo-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 5-cyano-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 3,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate?

methyl 4-bromo-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 5-cyano-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 3,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate has a molecular weight of 1944.98 g/mol, XLogP of 11.38, 23 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-bromo-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 5-cyano-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 3,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate is sourced from PubChem (CID 160951985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).