4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;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

C66H48F6N20O12 — CID 159056511

About 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;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

4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;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 159056511) has the molecular formula C66H48F6N20O12 and a molecular weight of 1427.23 g/mol. Its IUPAC name is 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;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: 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;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: 159056511
• Molecular Formula: C66H48F6N20O12
• Molecular Weight: 1427.23 g/mol
• Exact Mass: 1426.37
• IUPAC Name: 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;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(Nc1cc(C2CC2)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.O=C(Nc1ccccc1C(=O)O)c1ccc(-n2ccnc2)nn1
• InChI: InChI=1S/C18H14FN5O3.C17H14FN5O3.C16H9F4N5O3.C15H11N5O3/c19-13-7-12(18(26)27)15(8-11(13)10-1-2-10)21-17(25)14-3-4-16(23-22-14)24-6-5-20-9-24;1-10-7-11(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/h3-10H,1-2H2,(H,21,25)(H,26,27);3-9H,1-2H3,(H,20,24);2-6H,1H3,(H,22,26);1-9H,(H,17,21)(H,22,23)
• InChIKey: JXXRZBHTEGRPIU-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 418.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1427.23
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

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 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;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 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;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 159056511) is 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;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 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;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 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;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(Nc1cc(C2CC2)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.O=C(Nc1ccccc1C(=O)O)c1ccc(-n2ccnc2)nn1.

What is the InChIKey of 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;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 JXXRZBHTEGRPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O3.C17H14FN5O3.C16H9F4N5O3.C15H11N5O3/c19-13-7-12(18(26)27)15(8-11(13)10-1-2-10)21-17(25)14-3-4-16(23-22-14)24-6-5-20-9-24;1-10-7-11(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/h3-10H,1-2H2,(H,21,25)(H,26,27);3-9H,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 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;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?

4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;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 1427.23 g/mol, XLogP of 8.65, 17 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;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 159056511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).