2-[3-[[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]acetic acid

C21H24N4O4 — CID 120527355

About 2-[3-[[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]acetic acid

2-[3-[[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]acetic acid (PubChem CID 120527355) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[3-[[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]acetic acid
• PubChem CID: 120527355
• Molecular Formula: C21H24N4O4
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.18
• IUPAC Name: 2-[3-[[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]acetic acid
• SMILES: CCC(C)n1ncc2c(C(=O)NCc3cccc(OCC(=O)O)c3)cc(C)nc21
• InChI: InChI=1S/C21H24N4O4/c1-4-14(3)25-20-18(11-23-25)17(8-13(2)24-20)21(28)22-10-15-6-5-7-16(9-15)29-12-19(26)27/h5-9,11,14H,4,10,12H2,1-3H3,(H,22,28)(H,26,27)
• InChIKey: GSROIQKRTAFXRR-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]acetic acid (CID 120527355) is 2-[3-[[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]acetic acid is CCC(C)n1ncc2c(C(=O)NCc3cccc(OCC(=O)O)c3)cc(C)nc21.

What is the InChIKey of 2-[3-[[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]acetic acid?

The InChIKey is GSROIQKRTAFXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-4-14(3)25-20-18(11-23-25)17(8-13(2)24-20)21(28)22-10-15-6-5-7-16(9-15)29-12-19(26)27/h5-9,11,14H,4,10,12H2,1-3H3,(H,22,28)(H,26,27).

What are the key properties of 2-[3-[[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]acetic acid?

2-[3-[[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]acetic acid has a molecular weight of 396.45 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 120527355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).