ethyl 2-chloro-5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]pyrimidine-4-carboxylate;methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclopentene-1-carboxylate;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyridine-2-carboxylate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate

C99H81ClF5N33O20 — CID 159327731

About ethyl 2-chloro-5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]pyrimidine-4-carboxylate;methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclopentene-1-carboxylate;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyridine-2-carboxylate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate

ethyl 2-chloro-5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]pyrimidine-4-carboxylate;methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclopentene-1-carboxylate;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyridine-2-carboxylate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate (PubChem CID 159327731) has the molecular formula C99H81ClF5N33O20 and a molecular weight of 2183.39 g/mol. Its IUPAC name is ethyl 2-chloro-5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]pyrimidine-4-carboxylate;methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclopentene-1-carboxylate;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyridine-2-carboxylate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate.

Molecular Properties

• Compound Name: ethyl 2-chloro-5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]pyrimidine-4-carboxylate;methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclopentene-1-carboxylate;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyridine-2-carboxylate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate
• PubChem CID: 159327731
• Molecular Formula: C99H81ClF5N33O20
• Molecular Weight: 2183.39 g/mol
• Exact Mass: 2181.59
• IUPAC Name: ethyl 2-chloro-5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]pyrimidine-4-carboxylate;methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclopentene-1-carboxylate;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyridine-2-carboxylate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate
• SMILES: CCOC(=O)c1nc(Cl)ncc1CC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)C1=C(NC(=O)c2ccc(-n3ccnc3)nn2)CC(C)(C)C1.COC(=O)c1c(F)cccc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(C#N)cc(F)c1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(OC(F)(F)F)ccc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1nc(OC)ccc1NC(=O)c1ccc(-n2ccnc2)nn1
• InChI: InChI=1S/C17H12F3N5O4.C17H11FN6O3.C17H19N5O3.C16H13ClN6O3.C16H12FN5O3.C16H14N6O4/c1-28-16(27)11-8-10(29-17(18,19)20)2-3-12(11)22-15(26)13-4-5-14(24-23-13)25-7-6-21-9-25;1-27-17(26)11-6-10(8-19)7-12(18)15(11)21-16(25)13-2-3-14(23-22-13)24-5-4-20-9-24;1-17(2)8-11(16(24)25-3)13(9-17)19-15(23)12-4-5-14(21-20-12)22-7-6-18-10-22;1-2-26-15(25)14-10(8-19-16(17)20-14)7-12(24)11-3-4-13(22-21-11)23-6-5-18-9-23;1-25-16(24)14-10(17)3-2-4-11(14)19-15(23)12-5-6-13(21-20-12)22-8-7-18-9-22;1-25-13-6-4-10(14(19-13)16(24)26-2)18-15(23)11-3-5-12(21-20-11)22-8-7-17-9-22/h2-9H,1H3,(H,22,26);2-7,9H,1H3,(H,21,25);4-7,10H,8-9H2,1-3H3,(H,19,23);3-6,8-9H,2,7H2,1H3;2-9H,1H3,(H,19,23);3-9H,1-2H3,(H,18,23)
• InChIKey: LEOQNVQPQUPXOK-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 662.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 48
• Rotatable Bonds: 28
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2183.39
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]pyrimidine-4-carboxylate;methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclopentene-1-carboxylate;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyridine-2-carboxylate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate?

The IUPAC name of ethyl 2-chloro-5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]pyrimidine-4-carboxylate;methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclopentene-1-carboxylate;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyridine-2-carboxylate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate (CID 159327731) is ethyl 2-chloro-5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]pyrimidine-4-carboxylate;methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclopentene-1-carboxylate;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyridine-2-carboxylate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate.

What is the SMILES notation for ethyl 2-chloro-5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]pyrimidine-4-carboxylate;methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclopentene-1-carboxylate;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyridine-2-carboxylate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate?

The canonical SMILES for ethyl 2-chloro-5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]pyrimidine-4-carboxylate;methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclopentene-1-carboxylate;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyridine-2-carboxylate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate is CCOC(=O)c1nc(Cl)ncc1CC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)C1=C(NC(=O)c2ccc(-n3ccnc3)nn2)CC(C)(C)C1.COC(=O)c1c(F)cccc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(C#N)cc(F)c1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(OC(F)(F)F)ccc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1nc(OC)ccc1NC(=O)c1ccc(-n2ccnc2)nn1.

What is the InChIKey of ethyl 2-chloro-5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]pyrimidine-4-carboxylate;methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclopentene-1-carboxylate;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyridine-2-carboxylate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate?

The InChIKey is LEOQNVQPQUPXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O4.C17H11FN6O3.C17H19N5O3.C16H13ClN6O3.C16H12FN5O3.C16H14N6O4/c1-28-16(27)11-8-10(29-17(18,19)20)2-3-12(11)22-15(26)13-4-5-14(24-23-13)25-7-6-21-9-25;1-27-17(26)11-6-10(8-19)7-12(18)15(11)21-16(25)13-2-3-14(23-22-13)24-5-4-20-9-24;1-17(2)8-11(16(24)25-3)13(9-17)19-15(23)12-4-5-14(21-20-12)22-7-6-18-10-22;1-2-26-15(25)14-10(8-19-16(17)20-14)7-12(24)11-3-4-13(22-21-11)23-6-5-18-9-23;1-25-16(24)14-10(17)3-2-4-11(14)19-15(23)12-5-6-13(21-20-12)22-8-7-18-9-22;1-25-13-6-4-10(14(19-13)16(24)26-2)18-15(23)11-3-5-12(21-20-11)22-8-7-17-9-22/h2-9H,1H3,(H,22,26);2-7,9H,1H3,(H,21,25);4-7,10H,8-9H2,1-3H3,(H,19,23);3-6,8-9H,2,7H2,1H3;2-9H,1H3,(H,19,23);3-9H,1-2H3,(H,18,23).

What are the key properties of ethyl 2-chloro-5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]pyrimidine-4-carboxylate;methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclopentene-1-carboxylate;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyridine-2-carboxylate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate?

ethyl 2-chloro-5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]pyrimidine-4-carboxylate;methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclopentene-1-carboxylate;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyridine-2-carboxylate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate has a molecular weight of 2183.39 g/mol, XLogP of 10.60, 28 rotatable bonds, 5 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-chloro-5-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]pyrimidine-4-carboxylate;methyl 5-cyano-3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,4-dimethylcyclopentene-1-carboxylate;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyridine-2-carboxylate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 159327731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).