4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;2-morpholin-4-ylethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

C52H39Cl4FN18O10 — CID 167642646

About 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;2-morpholin-4-ylethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;2-morpholin-4-ylethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 167642646) has the molecular formula C52H39Cl4FN18O10 and a molecular weight of 1236.81 g/mol. Its IUPAC name is 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;2-morpholin-4-ylethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

Molecular Properties

• Compound Name: 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;2-morpholin-4-ylethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
• PubChem CID: 167642646
• Molecular Formula: C52H39Cl4FN18O10
• Molecular Weight: 1236.81 g/mol
• Exact Mass: 1234.18
• IUPAC Name: 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;2-morpholin-4-ylethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
• SMILES: C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)OCCN2CCOCC2)cc1F.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1ccc(-c2cn[nH]n2)nn1.O=C(Nc1cc(Cl)c(Cl)cc1C(=O)O)c1ccc(-c2cn[nH]n2)nn1
• InChI: InChI=1S/C23H21FN6O4.C15H10Cl2N6O3.C14H8Cl2N6O3/c1-2-16-13-20(26-22(31)19-3-4-21(28-27-19)30-6-5-25-15-30)17(14-18(16)24)23(32)34-12-9-29-7-10-33-11-8-29;1-26-15(25)7-4-8(16)9(17)5-12(7)19-14(24)11-3-2-10(20-21-11)13-6-18-23-22-13;15-7-3-6(14(24)25)11(4-8(7)16)18-13(23)10-2-1-9(19-20-10)12-5-17-22-21-12/h1,3-6,13-15H,7-12H2,(H,26,31);2-6H,1H3,(H,19,24)(H,18,22,23);1-5H,(H,18,23)(H,24,25)(H,17,21,22)
• InChIKey: PJRKGPZGSMGTJP-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 367.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1236.81
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;2-morpholin-4-ylethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

The IUPAC name of 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;2-morpholin-4-ylethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (CID 167642646) is 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;2-morpholin-4-ylethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

What is the SMILES notation for 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;2-morpholin-4-ylethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

The canonical SMILES for 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;2-morpholin-4-ylethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)OCCN2CCOCC2)cc1F.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1ccc(-c2cn[nH]n2)nn1.O=C(Nc1cc(Cl)c(Cl)cc1C(=O)O)c1ccc(-c2cn[nH]n2)nn1.

What is the InChIKey of 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;2-morpholin-4-ylethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

The InChIKey is PJRKGPZGSMGTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O4.C15H10Cl2N6O3.C14H8Cl2N6O3/c1-2-16-13-20(26-22(31)19-3-4-21(28-27-19)30-6-5-25-15-30)17(14-18(16)24)23(32)34-12-9-29-7-10-33-11-8-29;1-26-15(25)7-4-8(16)9(17)5-12(7)19-14(24)11-3-2-10(20-21-11)13-6-18-23-22-13;15-7-3-6(14(24)25)11(4-8(7)16)18-13(23)10-2-1-9(19-20-10)12-5-17-22-21-12/h1,3-6,13-15H,7-12H2,(H,26,31);2-6H,1H3,(H,19,24)(H,18,22,23);1-5H,(H,18,23)(H,24,25)(H,17,21,22).

What are the key properties of 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;2-morpholin-4-ylethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;2-morpholin-4-ylethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 1236.81 g/mol, XLogP of 6.65, 15 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[[6-(2H-triazol-4-yl)pyridazine-3-carbonyl]amino]benzoate;2-morpholin-4-ylethyl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 167642646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).