6-chloro-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridazine-3-carboxylic acid;dimethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzene-1,4-dicarboxylate;ethyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propan-2-ylbenzoate

C98H83ClF2N32O21 — CID 159585359

About 6-chloro-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridazine-3-carboxylic acid;dimethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzene-1,4-dicarboxylate;ethyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propan-2-ylbenzoate

6-chloro-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridazine-3-carboxylic acid;dimethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzene-1,4-dicarboxylate;ethyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propan-2-ylbenzoate (PubChem CID 159585359) has the molecular formula C98H83ClF2N32O21 and a molecular weight of 2118.39 g/mol. Its IUPAC name is 6-chloro-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridazine-3-carboxylic acid;dimethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzene-1,4-dicarboxylate;ethyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propan-2-ylbenzoate.

Molecular Properties

• Compound Name: 6-chloro-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridazine-3-carboxylic acid;dimethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzene-1,4-dicarboxylate;ethyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propan-2-ylbenzoate
• PubChem CID: 159585359
• Molecular Formula: C98H83ClF2N32O21
• Molecular Weight: 2118.39 g/mol
• Exact Mass: 2116.61
• IUPAC Name: 6-chloro-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridazine-3-carboxylic acid;dimethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzene-1,4-dicarboxylate;ethyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propan-2-ylbenzoate
• SMILES: CCOC(=O)C1C2CCC(O2)C1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(C(C)C)ccc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(-n3ccnc3)nn2)c1.COC(=O)c1cccc(F)c1NC(=O)c1ccc(-n2ccnc2)nn1.O=C(Nc1cc(Cl)nnc1C(=O)O)c1ccc(-n2ccnc2)nn1.O=C(Nc1ccc(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
• InChI: InChI=1S/C19H19N5O3.C18H15N5O5.C17H19N5O4.C16H12FN5O3.C15H10FN5O3.C13H8ClN7O3/c1-12(2)13-4-5-15(14(10-13)19(26)27-3)21-18(25)16-6-7-17(23-22-16)24-9-8-20-11-24;1-27-17(25)11-3-4-12(18(26)28-2)14(9-11)20-16(24)13-5-6-15(22-21-13)23-8-7-19-10-23;1-2-25-17(24)14-11-4-5-12(26-11)15(14)19-16(23)10-3-6-13(21-20-10)22-8-7-18-9-22;1-25-16(24)10-3-2-4-11(17)14(10)19-15(23)12-5-6-13(21-20-12)22-8-7-18-9-22;16-9-1-2-11(10(7-9)15(23)24)18-14(22)12-3-4-13(20-19-12)21-6-5-17-8-21;14-9-5-8(11(13(23)24)20-18-9)16-12(22)7-1-2-10(19-17-7)21-4-3-15-6-21/h4-12H,1-3H3,(H,21,25);3-10H,1-2H3,(H,20,24);3,6-9,11-12,14-15H,2,4-5H2,1H3,(H,19,23);2-9H,1H3,(H,19,23);1-8H,(H,18,22)(H,23,24);1-6H,(H,23,24)(H,16,18,22)
• InChIKey: MJNVKVILKDXPJJ-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 677.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 45
• Rotatable Bonds: 27
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2118.39
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridazine-3-carboxylic acid;dimethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzene-1,4-dicarboxylate;ethyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propan-2-ylbenzoate?

The IUPAC name of 6-chloro-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridazine-3-carboxylic acid;dimethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzene-1,4-dicarboxylate;ethyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propan-2-ylbenzoate (CID 159585359) is 6-chloro-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridazine-3-carboxylic acid;dimethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzene-1,4-dicarboxylate;ethyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propan-2-ylbenzoate.

What is the SMILES notation for 6-chloro-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridazine-3-carboxylic acid;dimethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzene-1,4-dicarboxylate;ethyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propan-2-ylbenzoate?

The canonical SMILES for 6-chloro-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridazine-3-carboxylic acid;dimethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzene-1,4-dicarboxylate;ethyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propan-2-ylbenzoate is CCOC(=O)C1C2CCC(O2)C1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(C(C)C)ccc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(-n3ccnc3)nn2)c1.COC(=O)c1cccc(F)c1NC(=O)c1ccc(-n2ccnc2)nn1.O=C(Nc1cc(Cl)nnc1C(=O)O)c1ccc(-n2ccnc2)nn1.O=C(Nc1ccc(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.

What is the InChIKey of 6-chloro-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridazine-3-carboxylic acid;dimethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzene-1,4-dicarboxylate;ethyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propan-2-ylbenzoate?

The InChIKey is MJNVKVILKDXPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3.C18H15N5O5.C17H19N5O4.C16H12FN5O3.C15H10FN5O3.C13H8ClN7O3/c1-12(2)13-4-5-15(14(10-13)19(26)27-3)21-18(25)16-6-7-17(23-22-16)24-9-8-20-11-24;1-27-17(25)11-3-4-12(18(26)28-2)14(9-11)20-16(24)13-5-6-15(22-21-13)23-8-7-19-10-23;1-2-25-17(24)14-11-4-5-12(26-11)15(14)19-16(23)10-3-6-13(21-20-10)22-8-7-18-9-22;1-25-16(24)10-3-2-4-11(17)14(10)19-15(23)12-5-6-13(21-20-12)22-8-7-18-9-22;16-9-1-2-11(10(7-9)15(23)24)18-14(22)12-3-4-13(20-19-12)21-6-5-17-8-21;14-9-5-8(11(13(23)24)20-18-9)16-12(22)7-1-2-10(19-17-7)21-4-3-15-6-21/h4-12H,1-3H3,(H,21,25);3-10H,1-2H3,(H,20,24);3,6-9,11-12,14-15H,2,4-5H2,1H3,(H,19,23);2-9H,1H3,(H,19,23);1-8H,(H,18,22)(H,23,24);1-6H,(H,23,24)(H,16,18,22).

What are the key properties of 6-chloro-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridazine-3-carboxylic acid;dimethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzene-1,4-dicarboxylate;ethyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propan-2-ylbenzoate?

6-chloro-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridazine-3-carboxylic acid;dimethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzene-1,4-dicarboxylate;ethyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propan-2-ylbenzoate has a molecular weight of 2118.39 g/mol, XLogP of 9.46, 27 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridazine-3-carboxylic acid;dimethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzene-1,4-dicarboxylate;ethyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propan-2-ylbenzoate is sourced from PubChem (CID 159585359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).