5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]naphthalene-2-carboxylic acid

C52H37F4N15O9 — CID 158803356

About 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]naphthalene-2-carboxylic acid

5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]naphthalene-2-carboxylic acid (PubChem CID 158803356) has the molecular formula C52H37F4N15O9 and a molecular weight of 1091.96 g/mol. Its IUPAC name is 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]naphthalene-2-carboxylic acid
• PubChem CID: 158803356
• Molecular Formula: C52H37F4N15O9
• Molecular Weight: 1091.96 g/mol
• Exact Mass: 1091.28
• IUPAC Name: 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]naphthalene-2-carboxylic acid
• SMILES: CCc1ccc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)c1.O=C(Nc1cc(F)c(C(F)(F)F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.O=C(Nc1cc2ccccc2cc1C(=O)O)c1ccc(-n2ccnc2)nn1
• InChI: InChI=1S/C19H13N5O3.C17H15N5O3.C16H9F4N5O3/c25-18(15-5-6-17(23-22-15)24-8-7-20-11-24)21-16-10-13-4-2-1-3-12(13)9-14(16)19(26)27;1-2-11-3-4-13(12(9-11)17(24)25)19-16(23)14-5-6-15(21-20-14)22-8-7-18-10-22;17-10-6-12(8(15(27)28)5-9(10)16(18,19)20)22-14(26)11-1-2-13(24-23-11)25-4-3-21-7-25/h1-11H,(H,21,25)(H,26,27);3-10H,2H2,1H3,(H,19,23)(H,24,25);1-7H,(H,22,26)(H,27,28)
• InChIKey: ITTOQSOZJZDCHD-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 330.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1091.96
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]naphthalene-2-carboxylic acid?

The IUPAC name of 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]naphthalene-2-carboxylic acid (CID 158803356) is 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]naphthalene-2-carboxylic acid.

What is the SMILES notation for 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]naphthalene-2-carboxylic acid?

The canonical SMILES for 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]naphthalene-2-carboxylic acid is CCc1ccc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)c1.O=C(Nc1cc(F)c(C(F)(F)F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.O=C(Nc1cc2ccccc2cc1C(=O)O)c1ccc(-n2ccnc2)nn1.

What is the InChIKey of 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]naphthalene-2-carboxylic acid?

The InChIKey is ITTOQSOZJZDCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O3.C17H15N5O3.C16H9F4N5O3/c25-18(15-5-6-17(23-22-15)24-8-7-20-11-24)21-16-10-13-4-2-1-3-12(13)9-14(16)19(26)27;1-2-11-3-4-13(12(9-11)17(24)25)19-16(23)14-5-6-15(21-20-14)22-8-7-18-10-22;17-10-6-12(8(15(27)28)5-9(10)16(18,19)20)22-14(26)11-1-2-13(24-23-11)25-4-3-21-7-25/h1-11H,(H,21,25)(H,26,27);3-10H,2H2,1H3,(H,19,23)(H,24,25);1-7H,(H,22,26)(H,27,28).

What are the key properties of 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]naphthalene-2-carboxylic acid?

5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]naphthalene-2-carboxylic acid has a molecular weight of 1091.96 g/mol, XLogP of 7.71, 13 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid;3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]naphthalene-2-carboxylic acid is sourced from PubChem (CID 158803356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).