3-(phenoxymethyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-benzofuran-2-carboxamide

C25H22N4O3 — CID 24516244

About 3-(phenoxymethyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-benzofuran-2-carboxamide

3-(phenoxymethyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-benzofuran-2-carboxamide (PubChem CID 24516244) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 3-(phenoxymethyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3-(phenoxymethyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-benzofuran-2-carboxamide
• PubChem CID: 24516244
• Molecular Formula: C25H22N4O3
• Molecular Weight: 426.48 g/mol
• Exact Mass: 426.17
• IUPAC Name: 3-(phenoxymethyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-benzofuran-2-carboxamide
• SMILES: CC(C)n1ncc2cc(NC(=O)c3oc4ccccc4c3COc3ccccc3)cnc21
• InChI: InChI=1S/C25H22N4O3/c1-16(2)29-24-17(13-27-29)12-18(14-26-24)28-25(30)23-21(15-31-19-8-4-3-5-9-19)20-10-6-7-11-22(20)32-23/h3-14,16H,15H2,1-2H3,(H,28,30)
• InChIKey: XMDYNMYWRIAXAJ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.48
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-benzofuran-2-carboxamide?

The IUPAC name of 3-(phenoxymethyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-benzofuran-2-carboxamide (CID 24516244) is 3-(phenoxymethyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for 3-(phenoxymethyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-benzofuran-2-carboxamide?

The canonical SMILES for 3-(phenoxymethyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-benzofuran-2-carboxamide is CC(C)n1ncc2cc(NC(=O)c3oc4ccccc4c3COc3ccccc3)cnc21.

What is the InChIKey of 3-(phenoxymethyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-benzofuran-2-carboxamide?

The InChIKey is XMDYNMYWRIAXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-16(2)29-24-17(13-27-29)12-18(14-26-24)28-25(30)23-21(15-31-19-8-4-3-5-9-19)20-10-6-7-11-22(20)32-23/h3-14,16H,15H2,1-2H3,(H,28,30).

What are the key properties of 3-(phenoxymethyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-benzofuran-2-carboxamide?

3-(phenoxymethyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-benzofuran-2-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(phenoxymethyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 24516244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).