2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-amino-2-cyclopropyl-1H-imidazo[4,5-b]pyridine-5-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 5,6-dichloro-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)pyridine-2-carboxylate

C62H43Cl2F3N24O12 — CID 167586770

About 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-amino-2-cyclopropyl-1H-imidazo[4,5-b]pyridine-5-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 5,6-dichloro-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)pyridine-2-carboxylate

2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-amino-2-cyclopropyl-1H-imidazo[4,5-b]pyridine-5-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 5,6-dichloro-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)pyridine-2-carboxylate (PubChem CID 167586770) has the molecular formula C62H43Cl2F3N24O12 and a molecular weight of 1444.08 g/mol. Its IUPAC name is 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-amino-2-cyclopropyl-1H-imidazo[4,5-b]pyridine-5-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 5,6-dichloro-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-amino-2-cyclopropyl-1H-imidazo[4,5-b]pyridine-5-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 5,6-dichloro-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)pyridine-2-carboxylate
• PubChem CID: 167586770
• Molecular Formula: C62H43Cl2F3N24O12
• Molecular Weight: 1444.08 g/mol
• Exact Mass: 1442.28
• IUPAC Name: 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-amino-2-cyclopropyl-1H-imidazo[4,5-b]pyridine-5-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 5,6-dichloro-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)pyridine-2-carboxylate
• SMILES: C#Cc1cc(NC(=O)c2cc(N)c3[nH]c(C4CC4)nc3n2)c(C(=O)OC)cc1F.C#Cc1ccc(NC(=O)c2cc(N)c3nnnn3n2)c(C(=O)O)c1.C=C(F)c1cc(NC(=O)c2cc(N)c3nnnn3n2)c(C(=O)O)cc1F.COC(=O)c1nc(Cl)c(Cl)cc1NC(=O)c1cnc2nc[nH]c2c1
• InChI: InChI=1S/C20H16FN5O3.C14H9Cl2N5O3.C14H9F2N7O3.C14H9N7O3/c1-3-9-6-14(11(7-12(9)21)20(28)29-2)24-19(27)15-8-13(22)16-18(23-15)26-17(25-16)10-4-5-10;1-24-14(23)10-8(3-7(15)11(16)21-10)20-13(22)6-2-9-12(17-4-6)19-5-18-9;1-5(15)6-3-10(7(14(25)26)2-8(6)16)18-13(24)11-4-9(17)12-19-21-22-23(12)20-11;1-2-7-3-4-10(8(5-7)14(23)24)16-13(22)11-6-9(15)12-17-19-20-21(12)18-11/h1,6-8,10H,4-5H2,2H3,(H,24,27)(H3,22,23,25,26);2-5H,1H3,(H,20,22)(H,17,18,19);2-4H,1,17H2,(H,18,24)(H,25,26);1,3-6H,15H2,(H,16,22)(H,23,24)
• InChIKey: HXCDJDGJYCHGOP-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 529.63 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 14
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1444.08
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-amino-2-cyclopropyl-1H-imidazo[4,5-b]pyridine-5-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 5,6-dichloro-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)pyridine-2-carboxylate?

The IUPAC name of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-amino-2-cyclopropyl-1H-imidazo[4,5-b]pyridine-5-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 5,6-dichloro-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)pyridine-2-carboxylate (CID 167586770) is 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-amino-2-cyclopropyl-1H-imidazo[4,5-b]pyridine-5-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 5,6-dichloro-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)pyridine-2-carboxylate.

What is the SMILES notation for 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-amino-2-cyclopropyl-1H-imidazo[4,5-b]pyridine-5-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 5,6-dichloro-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)pyridine-2-carboxylate?

The canonical SMILES for 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-amino-2-cyclopropyl-1H-imidazo[4,5-b]pyridine-5-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 5,6-dichloro-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)pyridine-2-carboxylate is C#Cc1cc(NC(=O)c2cc(N)c3[nH]c(C4CC4)nc3n2)c(C(=O)OC)cc1F.C#Cc1ccc(NC(=O)c2cc(N)c3nnnn3n2)c(C(=O)O)c1.C=C(F)c1cc(NC(=O)c2cc(N)c3nnnn3n2)c(C(=O)O)cc1F.COC(=O)c1nc(Cl)c(Cl)cc1NC(=O)c1cnc2nc[nH]c2c1.

What is the InChIKey of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-amino-2-cyclopropyl-1H-imidazo[4,5-b]pyridine-5-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 5,6-dichloro-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)pyridine-2-carboxylate?

The InChIKey is HXCDJDGJYCHGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O3.C14H9Cl2N5O3.C14H9F2N7O3.C14H9N7O3/c1-3-9-6-14(11(7-12(9)21)20(28)29-2)24-19(27)15-8-13(22)16-18(23-15)26-17(25-16)10-4-5-10;1-24-14(23)10-8(3-7(15)11(16)21-10)20-13(22)6-2-9-12(17-4-6)19-5-18-9;1-5(15)6-3-10(7(14(25)26)2-8(6)16)18-13(24)11-4-9(17)12-19-21-22-23(12)20-11;1-2-7-3-4-10(8(5-7)14(23)24)16-13(22)11-6-9(15)12-17-19-20-21(12)18-11/h1,6-8,10H,4-5H2,2H3,(H,24,27)(H3,22,23,25,26);2-5H,1H3,(H,20,22)(H,17,18,19);2-4H,1,17H2,(H,18,24)(H,25,26);1,3-6H,15H2,(H,16,22)(H,23,24).

What are the key properties of 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-amino-2-cyclopropyl-1H-imidazo[4,5-b]pyridine-5-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 5,6-dichloro-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)pyridine-2-carboxylate?

2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-amino-2-cyclopropyl-1H-imidazo[4,5-b]pyridine-5-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 5,6-dichloro-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)pyridine-2-carboxylate has a molecular weight of 1444.08 g/mol, XLogP of 6.44, 14 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-amino-2-cyclopropyl-1H-imidazo[4,5-b]pyridine-5-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 5,6-dichloro-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)pyridine-2-carboxylate is sourced from PubChem (CID 167586770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).