6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[6-(4-bromo-1-methylpyrazol-5-yl)pyridazine-3-carbonyl]amino]-4-chloro-5-cyanobenzoate

C52H30BrCl2FN16O8 — CID 167550916

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

6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[6-(4-bromo-1-methylpyrazol-5-yl)pyridazine-3-carbonyl]amino]-4-chloro-5-cyanobenzoate (PubChem CID 167550916) has the molecular formula C52H30BrCl2FN16O8 and a molecular weight of 1176.72 g/mol. Its IUPAC name is 6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[6-(4-bromo-1-methylpyrazol-5-yl)pyridazine-3-carbonyl]amino]-4-chloro-5-cyanobenzoate.

Molecular Properties

• Compound Name: 6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[6-(4-bromo-1-methylpyrazol-5-yl)pyridazine-3-carbonyl]amino]-4-chloro-5-cyanobenzoate
• PubChem CID: 167550916
• Molecular Formula: C52H30BrCl2FN16O8
• Molecular Weight: 1176.72 g/mol
• Exact Mass: 1174.10
• IUPAC Name: 6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[6-(4-bromo-1-methylpyrazol-5-yl)pyridazine-3-carbonyl]amino]-4-chloro-5-cyanobenzoate
• SMILES: C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.C#Cc1cc2nc(-c3ccc(-n4ccnc4)nn3)oc(=O)c2cc1Cl.COC(=O)c1cc(C#N)c(Cl)cc1NC(=O)c1ccc(-c2c(Br)cnn2C)nn1
• InChI: InChI=1S/C18H12BrClN6O3.C17H8ClN5O2.C17H10FN5O3/c1-26-16(11(19)8-22-26)13-3-4-14(25-24-13)17(27)23-15-6-12(20)9(7-21)5-10(15)18(28)29-2;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;1-2-10-7-14(11(17(25)26)8-12(10)18)20-16(24)13-3-4-15(22-21-13)23-6-5-19-9-23/h3-6,8H,1-2H3,(H,23,27);1,3-9H;1,3-9H,(H,20,24)(H,25,26)
• InChIKey: CJSSGYJXIVKWBL-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 319.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.72
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[6-(4-bromo-1-methylpyrazol-5-yl)pyridazine-3-carbonyl]amino]-4-chloro-5-cyanobenzoate (CID 167550916) is 6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[6-(4-bromo-1-methylpyrazol-5-yl)pyridazine-3-carbonyl]amino]-4-chloro-5-cyanobenzoate.

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

The canonical SMILES for 6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[6-(4-bromo-1-methylpyrazol-5-yl)pyridazine-3-carbonyl]amino]-4-chloro-5-cyanobenzoate is C#Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.C#Cc1cc2nc(-c3ccc(-n4ccnc4)nn3)oc(=O)c2cc1Cl.COC(=O)c1cc(C#N)c(Cl)cc1NC(=O)c1ccc(-c2c(Br)cnn2C)nn1.

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

The InChIKey is CJSSGYJXIVKWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClN6O3.C17H8ClN5O2.C17H10FN5O3/c1-26-16(11(19)8-22-26)13-3-4-14(25-24-13)17(27)23-15-6-12(20)9(7-21)5-10(15)18(28)29-2;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;1-2-10-7-14(11(17(25)26)8-12(10)18)20-16(24)13-3-4-15(22-21-13)23-6-5-19-9-23/h3-6,8H,1-2H3,(H,23,27);1,3-9H;1,3-9H,(H,20,24)(H,25,26).

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

6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[6-(4-bromo-1-methylpyrazol-5-yl)pyridazine-3-carbonyl]amino]-4-chloro-5-cyanobenzoate has a molecular weight of 1176.72 g/mol, XLogP of 7.40, 10 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 2-[[6-(4-bromo-1-methylpyrazol-5-yl)pyridazine-3-carbonyl]amino]-4-chloro-5-cyanobenzoate is sourced from PubChem (CID 167550916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).