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

C63H48Cl2F4N20O17 — CID 167678508

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

2-[(5-carbamoyl-1H-imidazo[4,5-b]pyridine-2-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;4,5-dichloro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoic acid;methyl 4,5-difluoro-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)benzoate (PubChem CID 167678508) has the molecular formula C63H48Cl2F4N20O17 and a molecular weight of 1504.10 g/mol. Its IUPAC name is 2-[(5-carbamoyl-1H-imidazo[4,5-b]pyridine-2-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;4,5-dichloro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoic acid;methyl 4,5-difluoro-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)benzoate.

Molecular Properties

• Compound Name: 2-[(5-carbamoyl-1H-imidazo[4,5-b]pyridine-2-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;4,5-dichloro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoic acid;methyl 4,5-difluoro-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)benzoate
• PubChem CID: 167678508
• Molecular Formula: C63H48Cl2F4N20O17
• Molecular Weight: 1504.10 g/mol
• Exact Mass: 1502.28
• IUPAC Name: 2-[(5-carbamoyl-1H-imidazo[4,5-b]pyridine-2-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;4,5-dichloro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoic acid;methyl 4,5-difluoro-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)benzoate
• SMILES: COC(=O)c1cc(F)c(F)cc1NC(=O)c1cc2ncccn2n1.COc1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)c3nnnn3n2)c(C(=O)O)cc1F.COc1cc(NC(=O)c2nc3nc(C(N)=O)ccc3[nH]2)c(C(=O)O)cc1F.O=C(O)c1cc(Cl)c(Cl)cc1NC(=O)c1cccn2cnnc12
• InChI: InChI=1S/C18H18FN7O6.C16H12FN5O5.C15H10F2N4O3.C14H8Cl2N4O3/c1-18(2,3)32-17(30)21-11-6-12(23-26-14(11)22-24-25-26)15(27)20-10-7-13(31-4)9(19)5-8(10)16(28)29;1-27-11-5-10(6(16(25)26)4-7(11)17)21-15(24)14-20-9-3-2-8(12(18)23)19-13(9)22-14;1-24-15(23)8-5-9(16)10(17)6-11(8)19-14(22)12-7-13-18-3-2-4-21(13)20-12;15-9-4-8(14(22)23)11(5-10(9)16)18-13(21)7-2-1-3-20-6-17-19-12(7)20/h5-7H,1-4H3,(H,20,27)(H,21,30)(H,28,29);2-5H,1H3,(H2,18,23)(H,21,24)(H,25,26)(H,19,20,22);2-7H,1H3,(H,19,22);1-6H,(H,18,21)(H,22,23)
• InChIKey: VEERXIONESORNH-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 512.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1504.10
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

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

The IUPAC name of 2-[(5-carbamoyl-1H-imidazo[4,5-b]pyridine-2-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;4,5-dichloro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoic acid;methyl 4,5-difluoro-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)benzoate (CID 167678508) is 2-[(5-carbamoyl-1H-imidazo[4,5-b]pyridine-2-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;4,5-dichloro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoic acid;methyl 4,5-difluoro-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)benzoate.

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

The canonical SMILES for 2-[(5-carbamoyl-1H-imidazo[4,5-b]pyridine-2-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;4,5-dichloro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoic acid;methyl 4,5-difluoro-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)benzoate is COC(=O)c1cc(F)c(F)cc1NC(=O)c1cc2ncccn2n1.COc1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)c3nnnn3n2)c(C(=O)O)cc1F.COc1cc(NC(=O)c2nc3nc(C(N)=O)ccc3[nH]2)c(C(=O)O)cc1F.O=C(O)c1cc(Cl)c(Cl)cc1NC(=O)c1cccn2cnnc12.

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

The InChIKey is VEERXIONESORNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN7O6.C16H12FN5O5.C15H10F2N4O3.C14H8Cl2N4O3/c1-18(2,3)32-17(30)21-11-6-12(23-26-14(11)22-24-25-26)15(27)20-10-7-13(31-4)9(19)5-8(10)16(28)29;1-27-11-5-10(6(16(25)26)4-7(11)17)21-15(24)14-20-9-3-2-8(12(18)23)19-13(9)22-14;1-24-15(23)8-5-9(16)10(17)6-11(8)19-14(22)12-7-13-18-3-2-4-21(13)20-12;15-9-4-8(14(22)23)11(5-10(9)16)18-13(21)7-2-1-3-20-6-17-19-12(7)20/h5-7H,1-4H3,(H,20,27)(H,21,30)(H,28,29);2-5H,1H3,(H2,18,23)(H,21,24)(H,25,26)(H,19,20,22);2-7H,1H3,(H,19,22);1-6H,(H,18,21)(H,22,23).

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

2-[(5-carbamoyl-1H-imidazo[4,5-b]pyridine-2-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;4,5-dichloro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoic acid;methyl 4,5-difluoro-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)benzoate has a molecular weight of 1504.10 g/mol, XLogP of 8.15, 16 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-carbamoyl-1H-imidazo[4,5-b]pyridine-2-carbonyl)amino]-5-fluoro-4-methoxybenzoic acid;4,5-dichloro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoic acid;5-fluoro-4-methoxy-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoic acid;methyl 4,5-difluoro-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)benzoate is sourced from PubChem (CID 167678508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).