4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoic acid;methyl 4,5-dichloro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-([1,2,4]triazolo[1,5-a]pyrazine-2-carbonylamino)benzoate;methyl 5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate

C61H46Cl2F5N21O16 — CID 167681538

About 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoic acid;methyl 4,5-dichloro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-([1,2,4]triazolo[1,5-a]pyrazine-2-carbonylamino)benzoate;methyl 5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate

4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoic acid;methyl 4,5-dichloro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-([1,2,4]triazolo[1,5-a]pyrazine-2-carbonylamino)benzoate;methyl 5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate (PubChem CID 167681538) has the molecular formula C61H46Cl2F5N21O16 and a molecular weight of 1495.07 g/mol. Its IUPAC name is 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoic acid;methyl 4,5-dichloro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-([1,2,4]triazolo[1,5-a]pyrazine-2-carbonylamino)benzoate;methyl 5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoic acid;methyl 4,5-dichloro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-([1,2,4]triazolo[1,5-a]pyrazine-2-carbonylamino)benzoate;methyl 5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate
• PubChem CID: 167681538
• Molecular Formula: C61H46Cl2F5N21O16
• Molecular Weight: 1495.07 g/mol
• Exact Mass: 1493.27
• IUPAC Name: 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoic acid;methyl 4,5-dichloro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-([1,2,4]triazolo[1,5-a]pyrazine-2-carbonylamino)benzoate;methyl 5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate
• SMILES: COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1nc2[nH]c(=O)ccn2n1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1nc2cnccn2n1.COC(=O)c1cc(F)c(OC)cc1NC(=O)c1cc(NC(=O)OC(C)(C)C)c2nnnn2n1.O=C(Nc1cc(F)c(F)cc1C(=O)O)c1cc2nc[nH]c2cn1
• InChI: InChI=1S/C19H20FN7O6.C14H9Cl2N5O4.C14H9F2N5O3.C14H8F2N4O3/c1-19(2,3)33-18(30)22-12-7-13(24-27-15(12)23-25-26-27)16(28)21-11-8-14(31-4)10(20)6-9(11)17(29)32-5;1-25-13(24)6-4-7(15)8(16)5-9(6)17-12(23)11-19-14-18-10(22)2-3-21(14)20-11;1-24-14(23)7-4-8(15)9(16)5-10(7)18-13(22)12-19-11-6-17-2-3-21(11)20-12;15-7-1-6(14(22)23)9(2-8(7)16)20-13(21)11-3-10-12(4-17-11)19-5-18-10/h6-8H,1-5H3,(H,21,28)(H,22,30);2-5H,1H3,(H,17,23)(H,18,19,20,22);2-6H,1H3,(H,18,22);1-5H,(H,18,19)(H,20,21)(H,22,23)
• InChIKey: VPQIPOAUIDPQRV-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 483.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1495.07
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoic acid;methyl 4,5-dichloro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-([1,2,4]triazolo[1,5-a]pyrazine-2-carbonylamino)benzoate;methyl 5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate?

The IUPAC name of 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoic acid;methyl 4,5-dichloro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-([1,2,4]triazolo[1,5-a]pyrazine-2-carbonylamino)benzoate;methyl 5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate (CID 167681538) is 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoic acid;methyl 4,5-dichloro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-([1,2,4]triazolo[1,5-a]pyrazine-2-carbonylamino)benzoate;methyl 5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate.

What is the SMILES notation for 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoic acid;methyl 4,5-dichloro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-([1,2,4]triazolo[1,5-a]pyrazine-2-carbonylamino)benzoate;methyl 5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate?

The canonical SMILES for 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoic acid;methyl 4,5-dichloro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-([1,2,4]triazolo[1,5-a]pyrazine-2-carbonylamino)benzoate;methyl 5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate is COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1nc2[nH]c(=O)ccn2n1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1nc2cnccn2n1.COC(=O)c1cc(F)c(OC)cc1NC(=O)c1cc(NC(=O)OC(C)(C)C)c2nnnn2n1.O=C(Nc1cc(F)c(F)cc1C(=O)O)c1cc2nc[nH]c2cn1.

What is the InChIKey of 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoic acid;methyl 4,5-dichloro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-([1,2,4]triazolo[1,5-a]pyrazine-2-carbonylamino)benzoate;methyl 5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate?

The InChIKey is VPQIPOAUIDPQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7O6.C14H9Cl2N5O4.C14H9F2N5O3.C14H8F2N4O3/c1-19(2,3)33-18(30)22-12-7-13(24-27-15(12)23-25-26-27)16(28)21-11-8-14(31-4)10(20)6-9(11)17(29)32-5;1-25-13(24)6-4-7(15)8(16)5-9(6)17-12(23)11-19-14-18-10(22)2-3-21(14)20-11;1-24-14(23)7-4-8(15)9(16)5-10(7)18-13(22)12-19-11-6-17-2-3-21(11)20-12;15-7-1-6(14(22)23)9(2-8(7)16)20-13(21)11-3-10-12(4-17-11)19-5-18-10/h6-8H,1-5H3,(H,21,28)(H,22,30);2-5H,1H3,(H,17,23)(H,18,19,20,22);2-6H,1H3,(H,18,22);1-5H,(H,18,19)(H,20,21)(H,22,23).

What are the key properties of 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoic acid;methyl 4,5-dichloro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-([1,2,4]triazolo[1,5-a]pyrazine-2-carbonylamino)benzoate;methyl 5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate?

4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoic acid;methyl 4,5-dichloro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-([1,2,4]triazolo[1,5-a]pyrazine-2-carbonylamino)benzoate;methyl 5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate has a molecular weight of 1495.07 g/mol, XLogP of 7.44, 14 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoic acid;methyl 4,5-dichloro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-([1,2,4]triazolo[1,5-a]pyrazine-2-carbonylamino)benzoate;methyl 5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 167681538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).