3-(4-bromophenyl)-6-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

C28H23BrN4O3 — CID 46364900

About 3-(4-bromophenyl)-6-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

3-(4-bromophenyl)-6-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 46364900) has the molecular formula C28H23BrN4O3 and a molecular weight of 543.42 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-6-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
• PubChem CID: 46364900
• Molecular Formula: C28H23BrN4O3
• Molecular Weight: 543.42 g/mol
• Exact Mass: 542.10
• IUPAC Name: 3-(4-bromophenyl)-6-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
• SMILES: COc1ccc(CNC(=O)c2cc(-c3ccccc3OC)nc3n[nH]c(-c4ccc(Br)cc4)c23)cc1
• InChI: InChI=1S/C28H23BrN4O3/c1-35-20-13-7-17(8-14-20)16-30-28(34)22-15-23(21-5-3-4-6-24(21)36-2)31-27-25(22)26(32-33-27)18-9-11-19(29)12-10-18/h3-15H,16H2,1-2H3,(H,30,34)(H,31,32,33)
• InChIKey: SVEGZRIRGLISHH-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.42
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?

The IUPAC name of 3-(4-bromophenyl)-6-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxamide (CID 46364900) is 3-(4-bromophenyl)-6-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxamide.

What is the SMILES notation for 3-(4-bromophenyl)-6-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?

The canonical SMILES for 3-(4-bromophenyl)-6-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxamide is COc1ccc(CNC(=O)c2cc(-c3ccccc3OC)nc3n[nH]c(-c4ccc(Br)cc4)c23)cc1.

What is the InChIKey of 3-(4-bromophenyl)-6-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?

The InChIKey is SVEGZRIRGLISHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN4O3/c1-35-20-13-7-17(8-14-20)16-30-28(34)22-15-23(21-5-3-4-6-24(21)36-2)31-27-25(22)26(32-33-27)18-9-11-19(29)12-10-18/h3-15H,16H2,1-2H3,(H,30,34)(H,31,32,33).

What are the key properties of 3-(4-bromophenyl)-6-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?

3-(4-bromophenyl)-6-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 543.42 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-6-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 46364900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).