2-(diethylamino)ethyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;methyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-5-methylcyclohexene-1-carboxylate;propan-2-yl 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-4-methylbenzoate

C111H105F7N30O18 — CID 158032382

About 2-(diethylamino)ethyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;methyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-5-methylcyclohexene-1-carboxylate;propan-2-yl 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-4-methylbenzoate

2-(diethylamino)ethyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;methyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-5-methylcyclohexene-1-carboxylate;propan-2-yl 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-4-methylbenzoate (PubChem CID 158032382) has the molecular formula C111H105F7N30O18 and a molecular weight of 2280.24 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;methyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-5-methylcyclohexene-1-carboxylate;propan-2-yl 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-4-methylbenzoate.

Molecular Properties

• Compound Name: 2-(diethylamino)ethyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;methyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-5-methylcyclohexene-1-carboxylate;propan-2-yl 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-4-methylbenzoate
• PubChem CID: 158032382
• Molecular Formula: C111H105F7N30O18
• Molecular Weight: 2280.24 g/mol
• Exact Mass: 2278.81
• IUPAC Name: 2-(diethylamino)ethyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;methyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-5-methylcyclohexene-1-carboxylate;propan-2-yl 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-4-methylbenzoate
• SMILES: CCN(CC)CCOC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.CCc1ccc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)OC(C)C)c1.COC(=O)C1=C(CC(=O)c2ccc(-n3ccnc3)nn2)CCC(C)C1.COC(=O)c1cc(C(F)(F)F)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1ncc(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.Cc1ccc(C(=O)OC(C)C)c(CC(=O)c2ccc(-n3ccnc3)nn2)c1
• InChI: InChI=1S/C21H22F2N6O3.C20H21N5O3.C20H20N4O3.C18H20N4O3.C17H11F4N5O3.C15H11FN6O3/c1-3-28(4-2)9-10-32-21(31)14-11-15(22)16(23)12-18(14)25-20(30)17-5-6-19(27-26-17)29-8-7-24-13-29;1-4-14-5-6-16(15(11-14)20(27)28-13(2)3)22-19(26)17-7-8-18(24-23-17)25-10-9-21-12-25;1-13(2)27-20(26)16-5-4-14(3)10-15(16)11-18(25)17-6-7-19(23-22-17)24-9-8-21-12-24;1-12-3-4-13(14(9-12)18(24)25-2)10-16(23)15-5-6-17(21-20-15)22-8-7-19-11-22;1-29-16(28)9-6-10(17(19,20)21)11(18)7-13(9)23-15(27)12-2-3-14(25-24-12)26-5-4-22-8-26;1-25-15(24)13-11(6-9(16)7-18-13)19-14(23)10-2-3-12(21-20-10)22-5-4-17-8-22/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,25,30);5-13H,4H2,1-3H3,(H,22,26);4-10,12-13H,11H2,1-3H3;5-8,11-12H,3-4,9-10H2,1-2H3;2-8H,1H3,(H,23,27);2-8H,1H3,(H,19,23)
• InChIKey: FHIJBVYJOJYGIM-UHFFFAOYSA-N
• XLogP: 15.31
• TPSA: 586.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 44
• Rotatable Bonds: 34
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2280.24
LogP ≤ 5	15.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;methyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-5-methylcyclohexene-1-carboxylate;propan-2-yl 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-4-methylbenzoate?

The IUPAC name of 2-(diethylamino)ethyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;methyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-5-methylcyclohexene-1-carboxylate;propan-2-yl 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-4-methylbenzoate (CID 158032382) is 2-(diethylamino)ethyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;methyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-5-methylcyclohexene-1-carboxylate;propan-2-yl 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-4-methylbenzoate.

What is the SMILES notation for 2-(diethylamino)ethyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;methyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-5-methylcyclohexene-1-carboxylate;propan-2-yl 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-4-methylbenzoate?

The canonical SMILES for 2-(diethylamino)ethyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;methyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-5-methylcyclohexene-1-carboxylate;propan-2-yl 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-4-methylbenzoate is CCN(CC)CCOC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.CCc1ccc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)OC(C)C)c1.COC(=O)C1=C(CC(=O)c2ccc(-n3ccnc3)nn2)CCC(C)C1.COC(=O)c1cc(C(F)(F)F)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1ncc(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.Cc1ccc(C(=O)OC(C)C)c(CC(=O)c2ccc(-n3ccnc3)nn2)c1.

What is the InChIKey of 2-(diethylamino)ethyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;methyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-5-methylcyclohexene-1-carboxylate;propan-2-yl 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-4-methylbenzoate?

The InChIKey is FHIJBVYJOJYGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O3.C20H21N5O3.C20H20N4O3.C18H20N4O3.C17H11F4N5O3.C15H11FN6O3/c1-3-28(4-2)9-10-32-21(31)14-11-15(22)16(23)12-18(14)25-20(30)17-5-6-19(27-26-17)29-8-7-24-13-29;1-4-14-5-6-16(15(11-14)20(27)28-13(2)3)22-19(26)17-7-8-18(24-23-17)25-10-9-21-12-25;1-13(2)27-20(26)16-5-4-14(3)10-15(16)11-18(25)17-6-7-19(23-22-17)24-9-8-21-12-24;1-12-3-4-13(14(9-12)18(24)25-2)10-16(23)15-5-6-17(21-20-15)22-8-7-19-11-22;1-29-16(28)9-6-10(17(19,20)21)11(18)7-13(9)23-15(27)12-2-3-14(25-24-12)26-5-4-22-8-26;1-25-15(24)13-11(6-9(16)7-18-13)19-14(23)10-2-3-12(21-20-10)22-5-4-17-8-22/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,25,30);5-13H,4H2,1-3H3,(H,22,26);4-10,12-13H,11H2,1-3H3;5-8,11-12H,3-4,9-10H2,1-2H3;2-8H,1H3,(H,23,27);2-8H,1H3,(H,19,23).

What are the key properties of 2-(diethylamino)ethyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;methyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-5-methylcyclohexene-1-carboxylate;propan-2-yl 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-4-methylbenzoate?

2-(diethylamino)ethyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;methyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-5-methylcyclohexene-1-carboxylate;propan-2-yl 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-4-methylbenzoate has a molecular weight of 2280.24 g/mol, XLogP of 15.31, 34 rotatable bonds, 4 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)ethyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;methyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-5-methylcyclohexene-1-carboxylate;propan-2-yl 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-4-methylbenzoate is sourced from PubChem (CID 158032382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).