4-ethenyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;4-ethynyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 5-chloro-4-fluoro-2-(pyrimidine-4-carbonylamino)benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-4-methylpyridazine-3-carbonyl)amino]benzoate

C64H44ClF5N18O12 — CID 167567759

About 4-ethenyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;4-ethynyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 5-chloro-4-fluoro-2-(pyrimidine-4-carbonylamino)benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-4-methylpyridazine-3-carbonyl)amino]benzoate

4-ethenyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;4-ethynyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 5-chloro-4-fluoro-2-(pyrimidine-4-carbonylamino)benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-4-methylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 167567759) has the molecular formula C64H44ClF5N18O12 and a molecular weight of 1387.61 g/mol. Its IUPAC name is 4-ethenyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;4-ethynyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 5-chloro-4-fluoro-2-(pyrimidine-4-carbonylamino)benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-4-methylpyridazine-3-carbonyl)amino]benzoate.

Molecular Properties

• Compound Name: 4-ethenyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;4-ethynyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 5-chloro-4-fluoro-2-(pyrimidine-4-carbonylamino)benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-4-methylpyridazine-3-carbonyl)amino]benzoate
• PubChem CID: 167567759
• Molecular Formula: C64H44ClF5N18O12
• Molecular Weight: 1387.61 g/mol
• Exact Mass: 1386.30
• IUPAC Name: 4-ethenyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;4-ethynyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 5-chloro-4-fluoro-2-(pyrimidine-4-carbonylamino)benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-4-methylpyridazine-3-carbonyl)amino]benzoate
• SMILES: C#Cc1cc(NC(=O)c2ccc(-c3cn[nH]c3)nn2)c(C(=O)O)cc1F.C=Cc1cc(NC(=O)c2ccc(-c3cn[nH]c3)nn2)c(C(=O)O)cc1F.COC(=O)c1cc(Cl)c(F)cc1NC(=O)c1ccncn1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1nnc(-n2ccnc2)cc1C
• InChI: InChI=1S/C17H13F2N5O3.C17H12FN5O3.C17H10FN5O3.C13H9ClFN3O3/c1-9-5-14(24-4-3-20-8-24)22-23-15(9)16(25)21-13-7-12(19)11(18)6-10(13)17(26)27-2;2*1-2-9-5-15(11(17(25)26)6-12(9)18)21-16(24)14-4-3-13(22-23-14)10-7-19-20-8-10;1-21-13(20)7-4-8(14)9(15)5-11(7)18-12(19)10-2-3-16-6-17-10/h3-8H,1-2H3,(H,21,25);2-8H,1H2,(H,19,20)(H,21,24)(H,25,26);1,3-8H,(H,19,20)(H,21,24)(H,25,26);2-6H,1H3,(H,18,19)
• InChIKey: FMSWFJPJHIQCLK-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 421.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1387.61
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;4-ethynyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 5-chloro-4-fluoro-2-(pyrimidine-4-carbonylamino)benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-4-methylpyridazine-3-carbonyl)amino]benzoate?

The IUPAC name of 4-ethenyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;4-ethynyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 5-chloro-4-fluoro-2-(pyrimidine-4-carbonylamino)benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-4-methylpyridazine-3-carbonyl)amino]benzoate (CID 167567759) is 4-ethenyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;4-ethynyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 5-chloro-4-fluoro-2-(pyrimidine-4-carbonylamino)benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-4-methylpyridazine-3-carbonyl)amino]benzoate.

What is the SMILES notation for 4-ethenyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;4-ethynyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 5-chloro-4-fluoro-2-(pyrimidine-4-carbonylamino)benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-4-methylpyridazine-3-carbonyl)amino]benzoate?

The canonical SMILES for 4-ethenyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;4-ethynyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 5-chloro-4-fluoro-2-(pyrimidine-4-carbonylamino)benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-4-methylpyridazine-3-carbonyl)amino]benzoate is C#Cc1cc(NC(=O)c2ccc(-c3cn[nH]c3)nn2)c(C(=O)O)cc1F.C=Cc1cc(NC(=O)c2ccc(-c3cn[nH]c3)nn2)c(C(=O)O)cc1F.COC(=O)c1cc(Cl)c(F)cc1NC(=O)c1ccncn1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1nnc(-n2ccnc2)cc1C.

What is the InChIKey of 4-ethenyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;4-ethynyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 5-chloro-4-fluoro-2-(pyrimidine-4-carbonylamino)benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-4-methylpyridazine-3-carbonyl)amino]benzoate?

The InChIKey is FMSWFJPJHIQCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5O3.C17H12FN5O3.C17H10FN5O3.C13H9ClFN3O3/c1-9-5-14(24-4-3-20-8-24)22-23-15(9)16(25)21-13-7-12(19)11(18)6-10(13)17(26)27-2;2*1-2-9-5-15(11(17(25)26)6-12(9)18)21-16(24)14-4-3-13(22-23-14)10-7-19-20-8-10;1-21-13(20)7-4-8(14)9(15)5-11(7)18-12(19)10-2-3-16-6-17-10/h3-8H,1-2H3,(H,21,25);2-8H,1H2,(H,19,20)(H,21,24)(H,25,26);1,3-8H,(H,19,20)(H,21,24)(H,25,26);2-6H,1H3,(H,18,19).

What are the key properties of 4-ethenyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;4-ethynyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 5-chloro-4-fluoro-2-(pyrimidine-4-carbonylamino)benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-4-methylpyridazine-3-carbonyl)amino]benzoate?

4-ethenyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;4-ethynyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 5-chloro-4-fluoro-2-(pyrimidine-4-carbonylamino)benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-4-methylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 1387.61 g/mol, XLogP of 9.13, 16 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethenyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;4-ethynyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 5-chloro-4-fluoro-2-(pyrimidine-4-carbonylamino)benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-4-methylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 167567759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).