6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrazol-1-yl]-4-pyrrolidin-1-ylpyridine-3-carbonitrile

C25H26N6O2 — CID 166852707

About 6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrazol-1-yl]-4-pyrrolidin-1-ylpyridine-3-carbonitrile

6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrazol-1-yl]-4-pyrrolidin-1-ylpyridine-3-carbonitrile (PubChem CID 166852707) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrazol-1-yl]-4-pyrrolidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrazol-1-yl]-4-pyrrolidin-1-ylpyridine-3-carbonitrile
• PubChem CID: 166852707
• Molecular Formula: C25H26N6O2
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.21
• IUPAC Name: 6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrazol-1-yl]-4-pyrrolidin-1-ylpyridine-3-carbonitrile
• SMILES: Cc1c(CCNCc2cnn(-c3cc(N4CCCC4)c(C#N)cn3)c2)ccc2c1COC2=O
• InChI: InChI=1S/C25H26N6O2/c1-17-19(4-5-21-22(17)16-33-25(21)32)6-7-27-12-18-13-29-31(15-18)24-10-23(20(11-26)14-28-24)30-8-2-3-9-30/h4-5,10,13-15,27H,2-3,6-9,12,16H2,1H3
• InChIKey: YGGZWDXPBPGJKA-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 96.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrazol-1-yl]-4-pyrrolidin-1-ylpyridine-3-carbonitrile?

The IUPAC name of 6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrazol-1-yl]-4-pyrrolidin-1-ylpyridine-3-carbonitrile (CID 166852707) is 6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrazol-1-yl]-4-pyrrolidin-1-ylpyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrazol-1-yl]-4-pyrrolidin-1-ylpyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrazol-1-yl]-4-pyrrolidin-1-ylpyridine-3-carbonitrile is Cc1c(CCNCc2cnn(-c3cc(N4CCCC4)c(C#N)cn3)c2)ccc2c1COC2=O.

What is the InChIKey of 6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrazol-1-yl]-4-pyrrolidin-1-ylpyridine-3-carbonitrile?

The InChIKey is YGGZWDXPBPGJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-17-19(4-5-21-22(17)16-33-25(21)32)6-7-27-12-18-13-29-31(15-18)24-10-23(20(11-26)14-28-24)30-8-2-3-9-30/h4-5,10,13-15,27H,2-3,6-9,12,16H2,1H3.

What are the key properties of 6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrazol-1-yl]-4-pyrrolidin-1-ylpyridine-3-carbonitrile?

6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrazol-1-yl]-4-pyrrolidin-1-ylpyridine-3-carbonitrile has a molecular weight of 442.52 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrazol-1-yl]-4-pyrrolidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 166852707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).