1-acetyloxyethyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;2-[(5-amino-3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoic acid;5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoic acid;methyl 5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoate

C65H52Cl2F3N21O17 — CID 167710547

About 1-acetyloxyethyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;2-[(5-amino-3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoic acid;5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoic acid;methyl 5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoate

1-acetyloxyethyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;2-[(5-amino-3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoic acid;5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoic acid;methyl 5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoate (PubChem CID 167710547) has the molecular formula C65H52Cl2F3N21O17 and a molecular weight of 1527.16 g/mol. Its IUPAC name is 1-acetyloxyethyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;2-[(5-amino-3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoic acid;5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoic acid;methyl 5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoate.

Molecular Properties

• Compound Name: 1-acetyloxyethyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;2-[(5-amino-3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoic acid;5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoic acid;methyl 5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoate
• PubChem CID: 167710547
• Molecular Formula: C65H52Cl2F3N21O17
• Molecular Weight: 1527.16 g/mol
• Exact Mass: 1525.32
• IUPAC Name: 1-acetyloxyethyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;2-[(5-amino-3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoic acid;5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoic acid;methyl 5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoate
• SMILES: COC(=O)c1cc(F)c(OC)cc1NC(=O)c1ccc2c(ncn2C)n1.COc1cc(NC(=O)c2cc(N)c3nnnn3n2)c(C(=O)OC(C)OC(C)=O)cc1F.COc1cc(NC(=O)c2ccc3c(ncn3C)n2)c(C(=O)O)cc1F.N#Cc1cnc2nc(C(=O)Nc3cc(Cl)c(Cl)cc3C(=O)O)cc(N)n12
• InChI: InChI=1S/C17H16FN7O6.C17H15FN4O4.C16H13FN4O4.C15H8Cl2N6O3/c1-7(26)30-8(2)31-17(28)9-4-10(18)14(29-3)6-12(9)20-16(27)13-5-11(19)15-21-23-24-25(15)22-13;1-22-8-19-15-13(22)5-4-11(20-15)16(23)21-12-7-14(25-2)10(18)6-9(12)17(24)26-3;1-21-7-18-14-12(21)4-3-10(19-14)15(22)20-11-6-13(25-2)9(17)5-8(11)16(23)24;16-8-1-7(14(25)26)10(2-9(8)17)21-13(24)11-3-12(19)23-6(4-18)5-20-15(23)22-11/h4-6,8H,19H2,1-3H3,(H,20,27);4-8H,1-3H3,(H,21,23);3-7H,1-2H3,(H,20,22)(H,23,24);1-3,5H,19H2,(H,21,24)(H,25,26)
• InChIKey: ZTORVCMFZPGFGF-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 521.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 17
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1527.16
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;2-[(5-amino-3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoic acid;5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoic acid;methyl 5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoate?

The IUPAC name of 1-acetyloxyethyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;2-[(5-amino-3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoic acid;5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoic acid;methyl 5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoate (CID 167710547) is 1-acetyloxyethyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;2-[(5-amino-3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoic acid;5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoic acid;methyl 5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoate.

What is the SMILES notation for 1-acetyloxyethyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;2-[(5-amino-3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoic acid;5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoic acid;methyl 5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoate?

The canonical SMILES for 1-acetyloxyethyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;2-[(5-amino-3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoic acid;5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoic acid;methyl 5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoate is COC(=O)c1cc(F)c(OC)cc1NC(=O)c1ccc2c(ncn2C)n1.COc1cc(NC(=O)c2cc(N)c3nnnn3n2)c(C(=O)OC(C)OC(C)=O)cc1F.COc1cc(NC(=O)c2ccc3c(ncn3C)n2)c(C(=O)O)cc1F.N#Cc1cnc2nc(C(=O)Nc3cc(Cl)c(Cl)cc3C(=O)O)cc(N)n12.

What is the InChIKey of 1-acetyloxyethyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;2-[(5-amino-3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoic acid;5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoic acid;methyl 5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoate?

The InChIKey is ZTORVCMFZPGFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN7O6.C17H15FN4O4.C16H13FN4O4.C15H8Cl2N6O3/c1-7(26)30-8(2)31-17(28)9-4-10(18)14(29-3)6-12(9)20-16(27)13-5-11(19)15-21-23-24-25(15)22-13;1-22-8-19-15-13(22)5-4-11(20-15)16(23)21-12-7-14(25-2)10(18)6-9(12)17(24)26-3;1-21-7-18-14-12(21)4-3-10(19-14)15(22)20-11-6-13(25-2)9(17)5-8(11)16(23)24;16-8-1-7(14(25)26)10(2-9(8)17)21-13(24)11-3-12(19)23-6(4-18)5-20-15(23)22-11/h4-6,8H,19H2,1-3H3,(H,20,27);4-8H,1-3H3,(H,21,23);3-7H,1-2H3,(H,20,22)(H,23,24);1-3,5H,19H2,(H,21,24)(H,25,26).

What are the key properties of 1-acetyloxyethyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;2-[(5-amino-3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoic acid;5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoic acid;methyl 5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoate?

1-acetyloxyethyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;2-[(5-amino-3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoic acid;5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoic acid;methyl 5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoate has a molecular weight of 1527.16 g/mol, XLogP of 7.23, 17 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyloxyethyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;2-[(5-amino-3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoic acid;5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoic acid;methyl 5-fluoro-4-methoxy-2-[(1-methylimidazo[4,5-b]pyridine-5-carbonyl)amino]benzoate is sourced from PubChem (CID 167710547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).