6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile

C22H21N5O3 — CID 137351024

About 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile

6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 137351024) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
• PubChem CID: 137351024
• Molecular Formula: C22H21N5O3
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.16
• IUPAC Name: 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
• SMILES: Cc1cc(-n2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2)ncc1C#N
• InChI: InChI=1S/C22H21N5O3/c1-13-5-21(25-9-16(13)6-23)27-11-15(8-26-27)7-24-10-20(28)17-3-4-18-19(14(17)2)12-30-22(18)29/h3-5,8-9,11,20,24,28H,7,10,12H2,1-2H3/t20-/m0/s1
• InChIKey: MFLMYZVCGTZAJN-FQEVSTJZSA-N
• XLogP: 2.25
• TPSA: 113.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?

The IUPAC name of 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile (CID 137351024) is 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile is Cc1cc(-n2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2)ncc1C#N.

What is the InChIKey of 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?

The InChIKey is MFLMYZVCGTZAJN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-13-5-21(25-9-16(13)6-23)27-11-15(8-26-27)7-24-10-20(28)17-3-4-18-19(14(17)2)12-30-22(18)29/h3-5,8-9,11,20,24,28H,7,10,12H2,1-2H3/t20-/m0/s1.

What are the key properties of 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?

6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 403.44 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 137351024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).