6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;ethyl 3-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-6-methylpyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(trifluoromethyl)benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;propan-2-yl 5-fluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate

C103H79F10N29O18 — CID 161193587

About 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;ethyl 3-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-6-methylpyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(trifluoromethyl)benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;propan-2-yl 5-fluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate

6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;ethyl 3-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-6-methylpyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(trifluoromethyl)benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;propan-2-yl 5-fluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate (PubChem CID 161193587) has the molecular formula C103H79F10N29O18 and a molecular weight of 2200.93 g/mol. Its IUPAC name is 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;ethyl 3-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-6-methylpyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(trifluoromethyl)benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;propan-2-yl 5-fluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate.

Molecular Properties

• Compound Name: 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;ethyl 3-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-6-methylpyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(trifluoromethyl)benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;propan-2-yl 5-fluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate
• PubChem CID: 161193587
• Molecular Formula: C103H79F10N29O18
• Molecular Weight: 2200.93 g/mol
• Exact Mass: 2199.60
• IUPAC Name: 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;ethyl 3-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-6-methylpyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(trifluoromethyl)benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;propan-2-yl 5-fluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate
• SMILES: CC(C)OC(=O)c1cc(F)ccc1CC(=O)c1ccc(-n2ccnc2)nn1.CCOC(=O)c1nc(C)ccc1CC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(C(F)(F)F)ccc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(OC)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2cc(F)c(F)cc12
• InChI: InChI=1S/C19H17FN4O3.C18H17N5O3.2C17H12F3N5O3.C17H14FN5O4.C15H7F2N5O2/c1-12(2)27-19(26)15-10-14(20)4-3-13(15)9-17(25)16-5-6-18(23-22-16)24-8-7-21-11-24;1-3-26-18(25)17-13(5-4-12(2)20-17)10-15(24)14-6-7-16(22-21-14)23-9-8-19-11-23;1-28-16(27)11-8-10(17(18,19)20)2-3-12(11)22-15(26)13-4-5-14(24-23-13)25-7-6-21-9-25;1-28-16(27)11-3-2-10(17(18,19)20)8-13(11)22-15(26)12-4-5-14(24-23-12)25-7-6-21-9-25;1-26-14-7-10(17(25)27-2)13(8-11(14)18)20-16(24)12-3-4-15(22-21-12)23-6-5-19-9-23;16-9-5-8-12(6-10(9)17)19-14(24-15(8)23)11-1-2-13(21-20-11)22-4-3-18-7-22/h3-8,10-12H,9H2,1-2H3;4-9,11H,3,10H2,1-2H3;2*2-9H,1H3,(H,22,26);3-9H,1-2H3,(H,20,24);1-7H
• InChIKey: UUAXEQSYHHTAKB-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 579.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 44
• Rotatable Bonds: 27
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2200.93
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;ethyl 3-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-6-methylpyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(trifluoromethyl)benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;propan-2-yl 5-fluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate?

The IUPAC name of 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;ethyl 3-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-6-methylpyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(trifluoromethyl)benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;propan-2-yl 5-fluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate (CID 161193587) is 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;ethyl 3-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-6-methylpyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(trifluoromethyl)benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;propan-2-yl 5-fluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate.

What is the SMILES notation for 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;ethyl 3-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-6-methylpyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(trifluoromethyl)benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;propan-2-yl 5-fluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate?

The canonical SMILES for 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;ethyl 3-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-6-methylpyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(trifluoromethyl)benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;propan-2-yl 5-fluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate is CC(C)OC(=O)c1cc(F)ccc1CC(=O)c1ccc(-n2ccnc2)nn1.CCOC(=O)c1nc(C)ccc1CC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(C(F)(F)F)ccc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(OC)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2cc(F)c(F)cc12.

What is the InChIKey of 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;ethyl 3-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-6-methylpyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(trifluoromethyl)benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;propan-2-yl 5-fluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate?

The InChIKey is UUAXEQSYHHTAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3.C18H17N5O3.2C17H12F3N5O3.C17H14FN5O4.C15H7F2N5O2/c1-12(2)27-19(26)15-10-14(20)4-3-13(15)9-17(25)16-5-6-18(23-22-16)24-8-7-21-11-24;1-3-26-18(25)17-13(5-4-12(2)20-17)10-15(24)14-6-7-16(22-21-14)23-9-8-19-11-23;1-28-16(27)11-8-10(17(18,19)20)2-3-12(11)22-15(26)13-4-5-14(24-23-13)25-7-6-21-9-25;1-28-16(27)11-3-2-10(17(18,19)20)8-13(11)22-15(26)12-4-5-14(24-23-12)25-7-6-21-9-25;1-26-14-7-10(17(25)27-2)13(8-11(14)18)20-16(24)12-3-4-15(22-21-12)23-6-5-19-9-23;16-9-5-8-12(6-10(9)17)19-14(24-15(8)23)11-1-2-13(21-20-11)22-4-3-18-7-22/h3-8,10-12H,9H2,1-2H3;4-9,11H,3,10H2,1-2H3;2*2-9H,1H3,(H,22,26);3-9H,1-2H3,(H,20,24);1-7H.

What are the key properties of 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;ethyl 3-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-6-methylpyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(trifluoromethyl)benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;propan-2-yl 5-fluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate?

6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;ethyl 3-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-6-methylpyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(trifluoromethyl)benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;propan-2-yl 5-fluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate has a molecular weight of 2200.93 g/mol, XLogP of 14.16, 27 rotatable bonds, 3 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;ethyl 3-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-6-methylpyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(trifluoromethyl)benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;propan-2-yl 5-fluoro-2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]benzoate is sourced from PubChem (CID 161193587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).