bis(5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylic acid);1H-indazole;methyl 2-bromo-5-(6-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate;methyl 5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylate

C82H49BrF4N16O12 — CID 165039116

About bis(5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylic acid);1H-indazole;methyl 2-bromo-5-(6-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate;methyl 5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylate

bis(5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylic acid);1H-indazole;methyl 2-bromo-5-(6-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate;methyl 5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylate (PubChem CID 165039116) has the molecular formula C82H49BrF4N16O12 and a molecular weight of 1606.29 g/mol. Its IUPAC name is bis(5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylic acid);1H-indazole;methyl 2-bromo-5-(6-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate;methyl 5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylate.

Molecular Properties

• Compound Name: bis(5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylic acid);1H-indazole;methyl 2-bromo-5-(6-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate;methyl 5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylate
• PubChem CID: 165039116
• Molecular Formula: C82H49BrF4N16O12
• Molecular Weight: 1606.29 g/mol
• Exact Mass: 1604.28
• IUPAC Name: bis(5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylic acid);1H-indazole;methyl 2-bromo-5-(6-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate;methyl 5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylate
• SMILES: COC(=O)c1cc(-n2ncc3ccccc32)ncc1-c1nc2ccc(F)cc2o1.COC(=O)c1cc(Br)ncc1-c1nc2ccc(F)cc2o1.O=C(O)c1cc(-n2ncc3ccccc32)ncc1-c1nc2ccc(F)cc2o1.O=C(O)c1cc(-n2ncc3ccccc32)ncc1-c1nc2ccc(F)cc2o1.c1ccc2[nH]ncc2c1
• InChI: InChI=1S/C21H13FN4O3.2C20H11FN4O3.C14H8BrFN2O3.C7H6N2/c1-28-21(27)14-9-19(26-17-5-3-2-4-12(17)10-24-26)23-11-15(14)20-25-16-7-6-13(22)8-18(16)29-20;2*21-12-5-6-15-17(7-12)28-19(24-15)14-10-22-18(8-13(14)20(26)27)25-16-4-2-1-3-11(16)9-23-25;1-20-14(19)8-5-12(15)17-6-9(8)13-18-10-3-2-7(16)4-11(10)21-13;1-2-4-7-6(3-1)5-8-9-7/h2-11H,1H3;2*1-10H,(H,26,27);2-6H,1H3;1-5H,(H,8,9)
• InChIKey: NVNABSYPXGQKOO-UHFFFAOYSA-N
• XLogP: 17.43
• TPSA: 365.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 11
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1606.29
LogP ≤ 5	17.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylic acid);1H-indazole;methyl 2-bromo-5-(6-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate;methyl 5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylate?

The IUPAC name of bis(5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylic acid);1H-indazole;methyl 2-bromo-5-(6-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate;methyl 5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylate (CID 165039116) is bis(5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylic acid);1H-indazole;methyl 2-bromo-5-(6-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate;methyl 5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylate.

What is the SMILES notation for bis(5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylic acid);1H-indazole;methyl 2-bromo-5-(6-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate;methyl 5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylate?

The canonical SMILES for bis(5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylic acid);1H-indazole;methyl 2-bromo-5-(6-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate;methyl 5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylate is COC(=O)c1cc(-n2ncc3ccccc32)ncc1-c1nc2ccc(F)cc2o1.COC(=O)c1cc(Br)ncc1-c1nc2ccc(F)cc2o1.O=C(O)c1cc(-n2ncc3ccccc32)ncc1-c1nc2ccc(F)cc2o1.O=C(O)c1cc(-n2ncc3ccccc32)ncc1-c1nc2ccc(F)cc2o1.c1ccc2[nH]ncc2c1.

What is the InChIKey of bis(5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylic acid);1H-indazole;methyl 2-bromo-5-(6-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate;methyl 5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylate?

The InChIKey is NVNABSYPXGQKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN4O3.2C20H11FN4O3.C14H8BrFN2O3.C7H6N2/c1-28-21(27)14-9-19(26-17-5-3-2-4-12(17)10-24-26)23-11-15(14)20-25-16-7-6-13(22)8-18(16)29-20;2*21-12-5-6-15-17(7-12)28-19(24-15)14-10-22-18(8-13(14)20(26)27)25-16-4-2-1-3-11(16)9-23-25;1-20-14(19)8-5-12(15)17-6-9(8)13-18-10-3-2-7(16)4-11(10)21-13;1-2-4-7-6(3-1)5-8-9-7/h2-11H,1H3;2*1-10H,(H,26,27);2-6H,1H3;1-5H,(H,8,9).

What are the key properties of bis(5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylic acid);1H-indazole;methyl 2-bromo-5-(6-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate;methyl 5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylate?

bis(5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylic acid);1H-indazole;methyl 2-bromo-5-(6-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate;methyl 5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylate has a molecular weight of 1606.29 g/mol, XLogP of 17.43, 11 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylic acid);1H-indazole;methyl 2-bromo-5-(6-fluoro-1,3-benzoxazol-2-yl)pyridine-4-carboxylate;methyl 5-(6-fluoro-1,3-benzoxazol-2-yl)-2-indazol-1-ylpyridine-4-carboxylate is sourced from PubChem (CID 165039116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).