N-(2-carbamoyl-4,5-dichlorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;2,2-difluoro-6-(6-imidazol-1-ylpyridazin-3-yl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethyl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

C79H47Cl2F6N27O16 — CID 159890544

About N-(2-carbamoyl-4,5-dichlorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;2,2-difluoro-6-(6-imidazol-1-ylpyridazin-3-yl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethyl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

N-(2-carbamoyl-4,5-dichlorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;2,2-difluoro-6-(6-imidazol-1-ylpyridazin-3-yl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethyl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 159890544) has the molecular formula C79H47Cl2F6N27O16 and a molecular weight of 1815.31 g/mol. Its IUPAC name is N-(2-carbamoyl-4,5-dichlorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;2,2-difluoro-6-(6-imidazol-1-ylpyridazin-3-yl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethyl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

Molecular Properties

• Compound Name: N-(2-carbamoyl-4,5-dichlorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;2,2-difluoro-6-(6-imidazol-1-ylpyridazin-3-yl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethyl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
• PubChem CID: 159890544
• Molecular Formula: C79H47Cl2F6N27O16
• Molecular Weight: 1815.31 g/mol
• Exact Mass: 1813.30
• IUPAC Name: N-(2-carbamoyl-4,5-dichlorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;2,2-difluoro-6-(6-imidazol-1-ylpyridazin-3-yl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethyl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
• SMILES: COC(=O)c1cc(O)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.NC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1ccc(-n2ccnc2)nn1.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2cc3c(cc12)OC(F)(F)O3.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2cc3c(cc12)OCCO3.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2ccc(C(F)(F)F)nc12
• InChI: InChI=1S/C17H11N5O4.C16H7F2N5O4.C16H12FN5O4.C15H10Cl2N6O2.C15H7F3N6O2/c23-17-10-7-13-14(25-6-5-24-13)8-12(10)19-16(26-17)11-1-2-15(21-20-11)22-4-3-18-9-22;17-16(18)26-11-5-8-10(6-12(11)27-16)20-14(25-15(8)24)9-1-2-13(22-21-9)23-4-3-19-7-23;1-26-16(25)9-6-13(23)10(17)7-12(9)19-15(24)11-2-3-14(21-20-11)22-5-4-18-8-22;16-9-5-8(14(18)24)12(6-10(9)17)20-15(25)11-1-2-13(22-21-11)23-4-3-19-7-23;16-15(17,18)10-3-1-8-12(21-10)14(25)26-13(20-8)9-2-4-11(23-22-9)24-6-5-19-7-24/h1-4,7-9H,5-6H2;1-7H;2-8,23H,1H3,(H,19,24);1-7H,(H2,18,24)(H,20,25);1-7H
• InChIKey: NURSKHHTKHVQEX-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 544.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 14
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1815.31
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamoyl-4,5-dichlorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;2,2-difluoro-6-(6-imidazol-1-ylpyridazin-3-yl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethyl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

The IUPAC name of N-(2-carbamoyl-4,5-dichlorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;2,2-difluoro-6-(6-imidazol-1-ylpyridazin-3-yl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethyl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (CID 159890544) is N-(2-carbamoyl-4,5-dichlorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;2,2-difluoro-6-(6-imidazol-1-ylpyridazin-3-yl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethyl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

What is the SMILES notation for N-(2-carbamoyl-4,5-dichlorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;2,2-difluoro-6-(6-imidazol-1-ylpyridazin-3-yl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethyl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

The canonical SMILES for N-(2-carbamoyl-4,5-dichlorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;2,2-difluoro-6-(6-imidazol-1-ylpyridazin-3-yl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethyl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is COC(=O)c1cc(O)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.NC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1ccc(-n2ccnc2)nn1.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2cc3c(cc12)OC(F)(F)O3.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2cc3c(cc12)OCCO3.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2ccc(C(F)(F)F)nc12.

What is the InChIKey of N-(2-carbamoyl-4,5-dichlorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;2,2-difluoro-6-(6-imidazol-1-ylpyridazin-3-yl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethyl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

The InChIKey is NURSKHHTKHVQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O4.C16H7F2N5O4.C16H12FN5O4.C15H10Cl2N6O2.C15H7F3N6O2/c23-17-10-7-13-14(25-6-5-24-13)8-12(10)19-16(26-17)11-1-2-15(21-20-11)22-4-3-18-9-22;17-16(18)26-11-5-8-10(6-12(11)27-16)20-14(25-15(8)24)9-1-2-13(22-21-9)23-4-3-19-7-23;1-26-16(25)9-6-13(23)10(17)7-12(9)19-15(24)11-2-3-14(21-20-11)22-5-4-18-8-22;16-9-5-8(14(18)24)12(6-10(9)17)20-15(25)11-1-2-13(22-21-11)23-4-3-19-7-23;16-15(17,18)10-3-1-8-12(21-10)14(25)26-13(20-8)9-2-4-11(23-22-9)24-6-5-19-7-24/h1-4,7-9H,5-6H2;1-7H;2-8,23H,1H3,(H,19,24);1-7H,(H2,18,24)(H,20,25);1-7H.

What are the key properties of N-(2-carbamoyl-4,5-dichlorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;2,2-difluoro-6-(6-imidazol-1-ylpyridazin-3-yl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethyl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

N-(2-carbamoyl-4,5-dichlorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;2,2-difluoro-6-(6-imidazol-1-ylpyridazin-3-yl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethyl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 1815.31 g/mol, XLogP of 9.86, 14 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-carbamoyl-4,5-dichlorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;2,2-difluoro-6-(6-imidazol-1-ylpyridazin-3-yl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethyl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 159890544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).