2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;methyl 4-chloro-5-cyano-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate

C57H41Cl3F2N26O13 — CID 167636557

About 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;methyl 4-chloro-5-cyano-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate

2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;methyl 4-chloro-5-cyano-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate (PubChem CID 167636557) has the molecular formula C57H41Cl3F2N26O13 and a molecular weight of 1442.48 g/mol. Its IUPAC name is 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;methyl 4-chloro-5-cyano-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate.

Molecular Properties

• Compound Name: 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;methyl 4-chloro-5-cyano-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate
• PubChem CID: 167636557
• Molecular Formula: C57H41Cl3F2N26O13
• Molecular Weight: 1442.48 g/mol
• Exact Mass: 1440.24
• IUPAC Name: 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;methyl 4-chloro-5-cyano-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate
• SMILES: C=C(F)c1ccc(C(=O)O)c(NC(=O)c2cc(N)c3nnnn3n2)c1.COC(=O)c1cc(C#N)c(Cl)cc1NC(=O)c1cc2nc[nH]c2cn1.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1nn2nnnc2cc1N.COC(=O)c1cc(F)c(OC)cc1NC(=O)c1cc(N)c2nnnn2n1
• InChI: InChI=1S/C16H10ClN5O3.C14H12FN7O4.C14H10FN7O3.C13H9Cl2N7O3/c1-25-16(24)9-2-8(5-18)10(17)3-11(9)22-15(23)13-4-12-14(6-19-13)21-7-20-12;1-25-11-5-9(6(3-7(11)15)14(24)26-2)17-13(23)10-4-8(16)12-18-20-21-22(12)19-10;1-6(15)7-2-3-8(14(24)25)10(4-7)17-13(23)11-5-9(16)12-18-20-21-22(12)19-11;1-25-13(24)5-2-6(14)7(15)3-9(5)17-12(23)11-8(16)4-10-18-20-21-22(10)19-11/h2-4,6-7H,1H3,(H,20,21)(H,22,23);3-5H,16H2,1-2H3,(H,17,23);2-5H,1,16H2,(H,17,23)(H,24,25);2-4H,16H2,1H3,(H,17,23)
• InChIKey: OOGAEWYTCGBQJT-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 553.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1442.48
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;methyl 4-chloro-5-cyano-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate?

The IUPAC name of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;methyl 4-chloro-5-cyano-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate (CID 167636557) is 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;methyl 4-chloro-5-cyano-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate.

What is the SMILES notation for 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;methyl 4-chloro-5-cyano-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate?

The canonical SMILES for 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;methyl 4-chloro-5-cyano-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate is C=C(F)c1ccc(C(=O)O)c(NC(=O)c2cc(N)c3nnnn3n2)c1.COC(=O)c1cc(C#N)c(Cl)cc1NC(=O)c1cc2nc[nH]c2cn1.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1nn2nnnc2cc1N.COC(=O)c1cc(F)c(OC)cc1NC(=O)c1cc(N)c2nnnn2n1.

What is the InChIKey of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;methyl 4-chloro-5-cyano-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate?

The InChIKey is OOGAEWYTCGBQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN5O3.C14H12FN7O4.C14H10FN7O3.C13H9Cl2N7O3/c1-25-16(24)9-2-8(5-18)10(17)3-11(9)22-15(23)13-4-12-14(6-19-13)21-7-20-12;1-25-11-5-9(6(3-7(11)15)14(24)26-2)17-13(23)10-4-8(16)12-18-20-21-22(12)19-10;1-6(15)7-2-3-8(14(24)25)10(4-7)17-13(23)11-5-9(16)12-18-20-21-22(12)19-11;1-25-13(24)5-2-6(14)7(15)3-9(5)17-12(23)11-8(16)4-10-18-20-21-22(10)19-11/h2-4,6-7H,1H3,(H,20,21)(H,22,23);3-5H,16H2,1-2H3,(H,17,23);2-5H,1,16H2,(H,17,23)(H,24,25);2-4H,16H2,1H3,(H,17,23).

What are the key properties of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;methyl 4-chloro-5-cyano-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate?

2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;methyl 4-chloro-5-cyano-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate has a molecular weight of 1442.48 g/mol, XLogP of 5.25, 14 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;methyl 4-chloro-5-cyano-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate is sourced from PubChem (CID 167636557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).