4-[2-(5-bromo-3-fluoro-2-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;4-[2-(3-fluoro-2-methoxy-5-pyridin-4-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;pyridin-4-ylboronic acid

C54H48BBrF2N12O8 — CID 158714703

About 4-[2-(5-bromo-3-fluoro-2-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;4-[2-(3-fluoro-2-methoxy-5-pyridin-4-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;pyridin-4-ylboronic acid

4-[2-(5-bromo-3-fluoro-2-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;4-[2-(3-fluoro-2-methoxy-5-pyridin-4-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;pyridin-4-ylboronic acid (PubChem CID 158714703) has the molecular formula C54H48BBrF2N12O8 and a molecular weight of 1121.77 g/mol. Its IUPAC name is 4-[2-(5-bromo-3-fluoro-2-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;4-[2-(3-fluoro-2-methoxy-5-pyridin-4-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;pyridin-4-ylboronic acid.

Molecular Properties

• Compound Name: 4-[2-(5-bromo-3-fluoro-2-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;4-[2-(3-fluoro-2-methoxy-5-pyridin-4-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;pyridin-4-ylboronic acid
• PubChem CID: 158714703
• Molecular Formula: C54H48BBrF2N12O8
• Molecular Weight: 1121.77 g/mol
• Exact Mass: 1120.30
• IUPAC Name: 4-[2-(5-bromo-3-fluoro-2-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;4-[2-(3-fluoro-2-methoxy-5-pyridin-4-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;pyridin-4-ylboronic acid
• SMILES: CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cc(-c4ccncc4)cc(F)c2OC)n3C)ccn1.CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cc(Br)cc(F)c2OC)n3C)ccn1.OB(O)c1ccncc1
• InChI: InChI=1S/C27H23FN6O3.C22H19BrFN5O3.C5H6BNO2/c1-29-26(35)23-15-19(8-11-31-23)37-18-4-5-24-21(14-18)32-27(34(24)2)33-22-13-17(12-20(28)25(22)36-3)16-6-9-30-10-7-16;1-25-21(30)18-11-14(6-7-26-18)32-13-4-5-19-16(10-13)27-22(29(19)2)28-17-9-12(23)8-15(24)20(17)31-3;8-6(9)5-1-3-7-4-2-5/h4-15H,1-3H3,(H,29,35)(H,32,33);4-11H,1-3H3,(H,25,30)(H,27,28);1-4,8-9H
• InChIKey: IJDZQZOALORKDG-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 246.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1121.77
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-3-fluoro-2-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;4-[2-(3-fluoro-2-methoxy-5-pyridin-4-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;pyridin-4-ylboronic acid?

The IUPAC name of 4-[2-(5-bromo-3-fluoro-2-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;4-[2-(3-fluoro-2-methoxy-5-pyridin-4-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;pyridin-4-ylboronic acid (CID 158714703) is 4-[2-(5-bromo-3-fluoro-2-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;4-[2-(3-fluoro-2-methoxy-5-pyridin-4-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;pyridin-4-ylboronic acid.

What is the SMILES notation for 4-[2-(5-bromo-3-fluoro-2-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;4-[2-(3-fluoro-2-methoxy-5-pyridin-4-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;pyridin-4-ylboronic acid?

The canonical SMILES for 4-[2-(5-bromo-3-fluoro-2-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;4-[2-(3-fluoro-2-methoxy-5-pyridin-4-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;pyridin-4-ylboronic acid is CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cc(-c4ccncc4)cc(F)c2OC)n3C)ccn1.CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cc(Br)cc(F)c2OC)n3C)ccn1.OB(O)c1ccncc1.

What is the InChIKey of 4-[2-(5-bromo-3-fluoro-2-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;4-[2-(3-fluoro-2-methoxy-5-pyridin-4-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;pyridin-4-ylboronic acid?

The InChIKey is IJDZQZOALORKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O3.C22H19BrFN5O3.C5H6BNO2/c1-29-26(35)23-15-19(8-11-31-23)37-18-4-5-24-21(14-18)32-27(34(24)2)33-22-13-17(12-20(28)25(22)36-3)16-6-9-30-10-7-16;1-25-21(30)18-11-14(6-7-26-18)32-13-4-5-19-16(10-13)27-22(29(19)2)28-17-9-12(23)8-15(24)20(17)31-3;8-6(9)5-1-3-7-4-2-5/h4-15H,1-3H3,(H,29,35)(H,32,33);4-11H,1-3H3,(H,25,30)(H,27,28);1-4,8-9H.

What are the key properties of 4-[2-(5-bromo-3-fluoro-2-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;4-[2-(3-fluoro-2-methoxy-5-pyridin-4-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;pyridin-4-ylboronic acid?

4-[2-(5-bromo-3-fluoro-2-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;4-[2-(3-fluoro-2-methoxy-5-pyridin-4-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;pyridin-4-ylboronic acid has a molecular weight of 1121.77 g/mol, XLogP of 8.61, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(5-bromo-3-fluoro-2-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;4-[2-(3-fluoro-2-methoxy-5-pyridin-4-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;pyridin-4-ylboronic acid is sourced from PubChem (CID 158714703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).