6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one

C50H27ClF2N16O8 — CID 167599441

About 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one

6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one (PubChem CID 167599441) has the molecular formula C50H27ClF2N16O8 and a molecular weight of 1053.32 g/mol. Its IUPAC name is 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one.

Molecular Properties

• Compound Name: 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one
• PubChem CID: 167599441
• Molecular Formula: C50H27ClF2N16O8
• Molecular Weight: 1053.32 g/mol
• Exact Mass: 1052.19
• IUPAC Name: 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one
• SMILES: C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)nc1Cl.C#Cc1cc2nc(-c3ccc(-n4ccnc4)nn3)oc(=O)c2cc1F
• InChI: InChI=1S/C17H10FN5O3.C17H8FN5O2.C16H9ClN6O3/c1-2-10-7-14(11(17(25)26)8-12(10)18)20-16(24)13-3-4-15(22-21-13)23-6-5-19-9-23;1-2-10-7-14-11(8-12(10)18)17(24)25-16(20-14)13-3-4-15(22-21-13)23-6-5-19-9-23;1-2-9-7-11(13(16(25)26)20-14(9)17)19-15(24)10-3-4-12(22-21-10)23-6-5-18-8-23/h1,3-9H,(H,20,24)(H,25,26);1,3-9H;1,3-8H,(H,19,24)(H,25,26)
• InChIKey: JNHIXMLYBVLLAA-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 319.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.32
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one?

The IUPAC name of 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one (CID 167599441) is 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one.

What is the SMILES notation for 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one?

The canonical SMILES for 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one is C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)nc1Cl.C#Cc1cc2nc(-c3ccc(-n4ccnc4)nn3)oc(=O)c2cc1F.

What is the InChIKey of 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one?

The InChIKey is JNHIXMLYBVLLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN5O3.C17H8FN5O2.C16H9ClN6O3/c1-2-10-7-14(11(17(25)26)8-12(10)18)20-16(24)13-3-4-15(22-21-13)23-6-5-19-9-23;1-2-10-7-14-11(8-12(10)18)17(24)25-16(20-14)13-3-4-15(22-21-13)23-6-5-19-9-23;1-2-9-7-11(13(16(25)26)20-14(9)17)19-15(24)10-3-4-12(22-21-10)23-6-5-18-8-23/h1,3-9H,(H,20,24)(H,25,26);1,3-9H;1,3-8H,(H,19,24)(H,25,26).

What are the key properties of 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one?

6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one has a molecular weight of 1053.32 g/mol, XLogP of 5.33, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 167599441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).