2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;methyl 2-[[6-(4-cyanoimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2-[[6-(4-methylimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate

C86H70F3N25O15 — CID 161380918

About 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;methyl 2-[[6-(4-cyanoimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2-[[6-(4-methylimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate

2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;methyl 2-[[6-(4-cyanoimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2-[[6-(4-methylimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate (PubChem CID 161380918) has the molecular formula C86H70F3N25O15 and a molecular weight of 1750.66 g/mol. Its IUPAC name is 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;methyl 2-[[6-(4-cyanoimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2-[[6-(4-methylimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate.

Molecular Properties

• Compound Name: 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;methyl 2-[[6-(4-cyanoimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2-[[6-(4-methylimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate
• PubChem CID: 161380918
• Molecular Formula: C86H70F3N25O15
• Molecular Weight: 1750.66 g/mol
• Exact Mass: 1749.54
• IUPAC Name: 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;methyl 2-[[6-(4-cyanoimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2-[[6-(4-methylimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate
• SMILES: CC(C)OC(=O)c1ccccc1CC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cccc(C)c1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1ccccc1NC(=O)c1ccc(-n2cnc(C#N)c2)nn1.COC(=O)c1ccccc1NC(=O)c1ccc(-n2cnc(C)c2)nn1.O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
• InChI: InChI=1S/C19H18N4O3.C17H12N6O3.2C17H15N5O3.C16H10F3N5O3/c1-13(2)26-19(25)15-6-4-3-5-14(15)11-17(24)16-7-8-18(22-21-16)23-10-9-20-12-23;1-26-17(25)12-4-2-3-5-13(12)20-16(24)14-6-7-15(22-21-14)23-9-11(8-18)19-10-23;1-11-4-3-5-12(17(24)25-2)15(11)19-16(23)13-6-7-14(21-20-13)22-9-8-18-10-22;1-11-9-22(10-18-11)15-8-7-14(20-21-15)16(23)19-13-6-4-3-5-12(13)17(24)25-2;17-16(18,19)9-1-2-11(10(7-9)15(26)27)21-14(25)12-3-4-13(23-22-12)24-6-5-20-8-24/h3-10,12-13H,11H2,1-2H3;2-7,9-10H,1H3,(H,20,24);2*3-10H,1-2H3,(H,19,23);1-8H,(H,21,25)(H,26,27)
• InChIKey: VRSCILBQIDZXEB-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 517.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1750.66
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;methyl 2-[[6-(4-cyanoimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2-[[6-(4-methylimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate?

The IUPAC name of 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;methyl 2-[[6-(4-cyanoimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2-[[6-(4-methylimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate (CID 161380918) is 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;methyl 2-[[6-(4-cyanoimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2-[[6-(4-methylimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate.

What is the SMILES notation for 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;methyl 2-[[6-(4-cyanoimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2-[[6-(4-methylimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate?

The canonical SMILES for 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;methyl 2-[[6-(4-cyanoimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2-[[6-(4-methylimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate is CC(C)OC(=O)c1ccccc1CC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cccc(C)c1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1ccccc1NC(=O)c1ccc(-n2cnc(C#N)c2)nn1.COC(=O)c1ccccc1NC(=O)c1ccc(-n2cnc(C)c2)nn1.O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.

What is the InChIKey of 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;methyl 2-[[6-(4-cyanoimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2-[[6-(4-methylimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate?

The InChIKey is VRSCILBQIDZXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3.C17H12N6O3.2C17H15N5O3.C16H10F3N5O3/c1-13(2)26-19(25)15-6-4-3-5-14(15)11-17(24)16-7-8-18(22-21-16)23-10-9-20-12-23;1-26-17(25)12-4-2-3-5-13(12)20-16(24)14-6-7-15(22-21-14)23-9-11(8-18)19-10-23;1-11-4-3-5-12(17(24)25-2)15(11)19-16(23)13-6-7-14(21-20-13)22-9-8-18-10-22;1-11-9-22(10-18-11)15-8-7-14(20-21-15)16(23)19-13-6-4-3-5-12(13)17(24)25-2;17-16(18,19)9-1-2-11(10(7-9)15(26)27)21-14(25)12-3-4-13(23-22-12)24-6-5-20-8-24/h3-10,12-13H,11H2,1-2H3;2-7,9-10H,1H3,(H,20,24);2*3-10H,1-2H3,(H,19,23);1-8H,(H,21,25)(H,26,27).

What are the key properties of 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;methyl 2-[[6-(4-cyanoimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2-[[6-(4-methylimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate?

2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;methyl 2-[[6-(4-cyanoimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2-[[6-(4-methylimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate has a molecular weight of 1750.66 g/mol, XLogP of 10.88, 22 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;methyl 2-[[6-(4-cyanoimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2-[[6-(4-methylimidazol-1-yl)pyridazine-3-carbonyl]amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate is sourced from PubChem (CID 161380918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).