2,3-difluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propylbenzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]oxazin-4-one

C94H70F6N30O19 — CID 161270712

About 2,3-difluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propylbenzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]oxazin-4-one

2,3-difluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propylbenzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]oxazin-4-one (PubChem CID 161270712) has the molecular formula C94H70F6N30O19 and a molecular weight of 2037.77 g/mol. Its IUPAC name is 2,3-difluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propylbenzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]oxazin-4-one.

Molecular Properties

• Compound Name: 2,3-difluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propylbenzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]oxazin-4-one
• PubChem CID: 161270712
• Molecular Formula: C94H70F6N30O19
• Molecular Weight: 2037.77 g/mol
• Exact Mass: 2036.53
• IUPAC Name: 2,3-difluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propylbenzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]oxazin-4-one
• SMILES: CCCc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1F.COc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1F.Cc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1F.O=C(Nc1cc(F)ccc1C(=O)O)c1ccc(-n2ccnc2)nn1.O=C(Nc1ccc(F)c(F)c1C(=O)O)c1ccc(-n2ccnc2)nn1.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2c1COCC2
• InChI: InChI=1S/C18H16FN5O3.C16H12FN5O4.C16H12FN5O3.C15H9F2N5O3.C15H10FN5O3.C14H11N5O3/c1-2-3-11-8-12(18(26)27)15(9-13(11)19)21-17(25)14-4-5-16(23-22-14)24-7-6-20-10-24;1-26-13-6-9(16(24)25)12(7-10(13)17)19-15(23)11-2-3-14(21-20-11)22-5-4-18-8-22;1-9-6-10(16(24)25)13(7-11(9)17)19-15(23)12-2-3-14(21-20-12)22-5-4-18-8-22;16-8-1-2-9(12(13(8)17)15(24)25)19-14(23)10-3-4-11(21-20-10)22-6-5-18-7-22;16-9-1-2-10(15(23)24)12(7-9)18-14(22)11-3-4-13(20-19-11)21-6-5-17-8-21;20-14-9-7-21-6-3-10(9)16-13(22-14)11-1-2-12(18-17-11)19-5-4-15-8-19/h4-10H,2-3H2,1H3,(H,21,25)(H,26,27);2-8H,1H3,(H,19,23)(H,24,25);2-8H,1H3,(H,19,23)(H,24,25);1-7H,(H,19,23)(H,24,25);1-8H,(H,18,22)(H,23,24);1-2,4-5,8H,3,6-7H2
• InChIKey: VDTWJRYYRHQLRO-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 655.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 39
• Rotatable Bonds: 25
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2037.77
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propylbenzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]oxazin-4-one?

The IUPAC name of 2,3-difluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propylbenzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]oxazin-4-one (CID 161270712) is 2,3-difluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propylbenzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]oxazin-4-one.

What is the SMILES notation for 2,3-difluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propylbenzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]oxazin-4-one?

The canonical SMILES for 2,3-difluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propylbenzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]oxazin-4-one is CCCc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1F.COc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1F.Cc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1F.O=C(Nc1cc(F)ccc1C(=O)O)c1ccc(-n2ccnc2)nn1.O=C(Nc1ccc(F)c(F)c1C(=O)O)c1ccc(-n2ccnc2)nn1.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2c1COCC2.

What is the InChIKey of 2,3-difluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propylbenzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]oxazin-4-one?

The InChIKey is VDTWJRYYRHQLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O3.C16H12FN5O4.C16H12FN5O3.C15H9F2N5O3.C15H10FN5O3.C14H11N5O3/c1-2-3-11-8-12(18(26)27)15(9-13(11)19)21-17(25)14-4-5-16(23-22-14)24-7-6-20-10-24;1-26-13-6-9(16(24)25)12(7-10(13)17)19-15(23)11-2-3-14(21-20-11)22-5-4-18-8-22;1-9-6-10(16(24)25)13(7-11(9)17)19-15(23)12-2-3-14(21-20-12)22-5-4-18-8-22;16-8-1-2-9(12(13(8)17)15(24)25)19-14(23)10-3-4-11(21-20-10)22-6-5-18-7-22;16-9-1-2-10(15(23)24)12(7-9)18-14(22)11-3-4-13(20-19-11)21-6-5-17-8-21;20-14-9-7-21-6-3-10(9)16-13(22-14)11-1-2-12(18-17-11)19-5-4-15-8-19/h4-10H,2-3H2,1H3,(H,21,25)(H,26,27);2-8H,1H3,(H,19,23)(H,24,25);2-8H,1H3,(H,19,23)(H,24,25);1-7H,(H,19,23)(H,24,25);1-8H,(H,18,22)(H,23,24);1-2,4-5,8H,3,6-7H2.

What are the key properties of 2,3-difluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propylbenzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]oxazin-4-one?

2,3-difluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propylbenzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]oxazin-4-one has a molecular weight of 2037.77 g/mol, XLogP of 10.92, 25 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-propylbenzoic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 161270712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).