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

C25H25N5O4 — CID 137350610

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

6-[4-[1-hydroxy-2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]ethyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 137350610) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 6-[4-[1-hydroxy-2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]ethyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[1-hydroxy-2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]ethyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
• PubChem CID: 137350610
• Molecular Formula: C25H25N5O4
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.19
• IUPAC Name: 6-[4-[1-hydroxy-2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]ethyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
• SMILES: Cc1cc(-n2cc(C(O)CN3CCOC(c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
• InChI: InChI=1S/C25H25N5O4/c1-15-7-24(27-9-17(15)8-26)30-11-18(10-28-30)22(31)12-29-5-6-33-23(13-29)19-3-4-20-21(16(19)2)14-34-25(20)32/h3-4,7,9-11,22-23,31H,5-6,12-14H2,1-2H3
• InChIKey: YXPJREHMIPAVML-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 113.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[4-[1-hydroxy-2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]ethyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile (CID 137350610) is 6-[4-[1-hydroxy-2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]ethyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[1-hydroxy-2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]ethyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile is Cc1cc(-n2cc(C(O)CN3CCOC(c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N.

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

The InChIKey is YXPJREHMIPAVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-15-7-24(27-9-17(15)8-26)30-11-18(10-28-30)22(31)12-29-5-6-33-23(13-29)19-3-4-20-21(16(19)2)14-34-25(20)32/h3-4,7,9-11,22-23,31H,5-6,12-14H2,1-2H3.

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

6-[4-[1-hydroxy-2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]ethyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 459.51 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[1-hydroxy-2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]ethyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 137350610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).