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;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;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

C96H72ClF7N32O19S — CID 160908920

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;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;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;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;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 160908920) has the molecular formula C96H72ClF7N32O19S and a molecular weight of 2178.34 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;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;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;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;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: 160908920
• Molecular Formula: C96H72ClF7N32O19S
• Molecular Weight: 2178.34 g/mol
• Exact Mass: 2176.49
• 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;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;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: 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.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2ccc(S(F)(F)(F)(F)F)cc12
• InChI: InChI=1S/C19H19N5O3.C18H15N5O5.C16H12FN5O3.C15H8F5N5O2S.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;1-25-16(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;16-28(17,18,19,20)9-1-2-11-10(7-9)15(26)27-14(22-11)12-3-4-13(24-23-12)25-6-5-21-8-25;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);2-9H,1H3,(H,19,23);1-8H;1-8H,(H,18,22)(H,23,24);1-6H,(H,23,24)(H,16,18,22)
• InChIKey: SQNAXULEWHSVBE-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 655.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 44
• Rotatable Bonds: 25
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2178.34
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	7
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 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;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;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;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;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 160908920) 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;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;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;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;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;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;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 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.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2ccc(S(F)(F)(F)(F)F)cc12.

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;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;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 SQNAXULEWHSVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3.C18H15N5O5.C16H12FN5O3.C15H8F5N5O2S.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;1-25-16(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;16-28(17,18,19,20)9-1-2-11-10(7-9)15(26)27-14(22-11)12-3-4-13(24-23-12)25-6-5-21-8-25;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);2-9H,1H3,(H,19,23);1-8H;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;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;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;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;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 2178.34 g/mol, XLogP of 13.45, 25 rotatable bonds, 7 hydrogen bond donors, and 44 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;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;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 160908920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).