5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5,6-dichloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;N-[5-ethynyl-4-fluoro-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-6-(1H-pyrazol-4-yl)pyridazine-3-carboxamide

C51H28Cl3FN16O10 — CID 167671992

About 5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5,6-dichloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;N-[5-ethynyl-4-fluoro-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-6-(1H-pyrazol-4-yl)pyridazine-3-carboxamide

5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5,6-dichloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;N-[5-ethynyl-4-fluoro-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-6-(1H-pyrazol-4-yl)pyridazine-3-carboxamide (PubChem CID 167671992) has the molecular formula C51H28Cl3FN16O10 and a molecular weight of 1150.24 g/mol. Its IUPAC name is 5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5,6-dichloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;N-[5-ethynyl-4-fluoro-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-6-(1H-pyrazol-4-yl)pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5,6-dichloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;N-[5-ethynyl-4-fluoro-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-6-(1H-pyrazol-4-yl)pyridazine-3-carboxamide
• PubChem CID: 167671992
• Molecular Formula: C51H28Cl3FN16O10
• Molecular Weight: 1150.24 g/mol
• Exact Mass: 1148.12
• IUPAC Name: 5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5,6-dichloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;N-[5-ethynyl-4-fluoro-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-6-(1H-pyrazol-4-yl)pyridazine-3-carboxamide
• SMILES: C#Cc1cc(NC(=O)c2ccc(-c3cn[nH]c3)nn2)c(-c2c(O)c(=O)c2=O)cc1F.C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1Cl.O=C(Nc1cc(Cl)c(Cl)nc1C(=O)O)c1ccc(-n2ccnc2)nn1
• InChI: InChI=1S/C20H10FN5O4.C17H10ClN5O3.C14H8Cl2N6O3/c1-2-9-5-15(11(6-12(9)21)16-17(27)19(29)18(16)28)24-20(30)14-4-3-13(25-26-14)10-7-22-23-8-10;1-2-10-7-14(11(17(25)26)8-12(10)18)20-16(24)13-3-4-15(22-21-13)23-6-5-19-9-23;15-7-5-9(11(14(24)25)19-12(7)16)18-13(23)8-1-2-10(21-20-8)22-4-3-17-6-22/h1,3-8,27H,(H,22,23)(H,24,30);1,3-9H,(H,20,24)(H,25,26);1-6H,(H,18,23)(H,24,25)
• InChIKey: UGEMVEGZDONPCG-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 370.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1150.24
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5,6-dichloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;N-[5-ethynyl-4-fluoro-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-6-(1H-pyrazol-4-yl)pyridazine-3-carboxamide?

The IUPAC name of 5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5,6-dichloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;N-[5-ethynyl-4-fluoro-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-6-(1H-pyrazol-4-yl)pyridazine-3-carboxamide (CID 167671992) is 5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5,6-dichloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;N-[5-ethynyl-4-fluoro-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-6-(1H-pyrazol-4-yl)pyridazine-3-carboxamide.

What is the SMILES notation for 5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5,6-dichloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;N-[5-ethynyl-4-fluoro-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-6-(1H-pyrazol-4-yl)pyridazine-3-carboxamide?

The canonical SMILES for 5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5,6-dichloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;N-[5-ethynyl-4-fluoro-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-6-(1H-pyrazol-4-yl)pyridazine-3-carboxamide is C#Cc1cc(NC(=O)c2ccc(-c3cn[nH]c3)nn2)c(-c2c(O)c(=O)c2=O)cc1F.C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1Cl.O=C(Nc1cc(Cl)c(Cl)nc1C(=O)O)c1ccc(-n2ccnc2)nn1.

What is the InChIKey of 5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5,6-dichloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;N-[5-ethynyl-4-fluoro-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-6-(1H-pyrazol-4-yl)pyridazine-3-carboxamide?

The InChIKey is UGEMVEGZDONPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10FN5O4.C17H10ClN5O3.C14H8Cl2N6O3/c1-2-9-5-15(11(6-12(9)21)16-17(27)19(29)18(16)28)24-20(30)14-4-3-13(25-26-14)10-7-22-23-8-10;1-2-10-7-14(11(17(25)26)8-12(10)18)20-16(24)13-3-4-15(22-21-13)23-6-5-19-9-23;15-7-5-9(11(14(24)25)19-12(7)16)18-13(23)8-1-2-10(21-20-8)22-4-3-17-6-22/h1,3-8,27H,(H,22,23)(H,24,30);1,3-9H,(H,20,24)(H,25,26);1-6H,(H,18,23)(H,24,25).

What are the key properties of 5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5,6-dichloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;N-[5-ethynyl-4-fluoro-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-6-(1H-pyrazol-4-yl)pyridazine-3-carboxamide?

5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5,6-dichloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;N-[5-ethynyl-4-fluoro-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-6-(1H-pyrazol-4-yl)pyridazine-3-carboxamide has a molecular weight of 1150.24 g/mol, XLogP of 5.77, 12 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-ethynyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5,6-dichloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;N-[5-ethynyl-4-fluoro-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-6-(1H-pyrazol-4-yl)pyridazine-3-carboxamide is sourced from PubChem (CID 167671992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).