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

C25H26N6O4S — CID 139388345

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

6-[4-[[[(2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 139388345) has the molecular formula C25H26N6O4S and a molecular weight of 506.59 g/mol. Its IUPAC name is 6-[4-[[[(2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-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-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
• PubChem CID: 139388345
• Molecular Formula: C25H26N6O4S
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.17
• IUPAC Name: 6-[4-[[[(2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-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](c3ccc4c(c3C)COC4=O)N3CCCS3(=O)=O)cn2)ncc1C#N
• InChI: InChI=1S/C25H26N6O4S/c1-16-8-24(28-12-19(16)9-26)30-14-18(11-29-30)10-27-13-23(31-6-3-7-36(31,33)34)20-4-5-21-22(17(20)2)15-35-25(21)32/h4-5,8,11-12,14,23,27H,3,6-7,10,13,15H2,1-2H3/t23-/m0/s1
• InChIKey: BYUJOINAZUEDAB-QHCPKHFHSA-N
• XLogP: 2.29
• TPSA: 130.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[[(2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-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-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile (CID 139388345) is 6-[4-[[[(2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-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-(1,1-dioxo-1,2-thiazolidin-2-yl)-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-(1,1-dioxo-1,2-thiazolidin-2-yl)-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](c3ccc4c(c3C)COC4=O)N3CCCS3(=O)=O)cn2)ncc1C#N.

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

The InChIKey is BYUJOINAZUEDAB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N6O4S/c1-16-8-24(28-12-19(16)9-26)30-14-18(11-29-30)10-27-13-23(31-6-3-7-36(31,33)34)20-4-5-21-22(17(20)2)15-35-25(21)32/h4-5,8,11-12,14,23,27H,3,6-7,10,13,15H2,1-2H3/t23-/m0/s1.

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

6-[4-[[[(2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-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 506.59 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[[(2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-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 139388345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).