6-[[1-(4-chlorophenyl)-7-fluoro-1-(2-methoxyethoxy)-5-(1-methylimidazole-4-carbonyl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile

C29H23ClFN5O4 — CID 137498068

About 6-[[1-(4-chlorophenyl)-7-fluoro-1-(2-methoxyethoxy)-5-(1-methylimidazole-4-carbonyl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile

6-[[1-(4-chlorophenyl)-7-fluoro-1-(2-methoxyethoxy)-5-(1-methylimidazole-4-carbonyl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile (PubChem CID 137498068) has the molecular formula C29H23ClFN5O4 and a molecular weight of 559.99 g/mol. Its IUPAC name is 6-[[1-(4-chlorophenyl)-7-fluoro-1-(2-methoxyethoxy)-5-(1-methylimidazole-4-carbonyl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[1-(4-chlorophenyl)-7-fluoro-1-(2-methoxyethoxy)-5-(1-methylimidazole-4-carbonyl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
• PubChem CID: 137498068
• Molecular Formula: C29H23ClFN5O4
• Molecular Weight: 559.99 g/mol
• Exact Mass: 559.14
• IUPAC Name: 6-[[1-(4-chlorophenyl)-7-fluoro-1-(2-methoxyethoxy)-5-(1-methylimidazole-4-carbonyl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
• SMILES: COCCOC1(c2ccc(Cl)cc2)c2c(F)cc(C(=O)c3cn(C)cn3)cc2C(=O)N1Cc1ccc(C#N)cn1
• InChI: InChI=1S/C29H23ClFN5O4/c1-35-16-25(34-17-35)27(37)19-11-23-26(24(31)12-19)29(40-10-9-39-2,20-4-6-21(30)7-5-20)36(28(23)38)15-22-8-3-18(13-32)14-33-22/h3-8,11-12,14,16-17H,9-10,15H2,1-2H3
• InChIKey: WLXUKZQTNMSEOJ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 110.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.99
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
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-[[1-(4-chlorophenyl)-7-fluoro-1-(2-methoxyethoxy)-5-(1-methylimidazole-4-carbonyl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[[1-(4-chlorophenyl)-7-fluoro-1-(2-methoxyethoxy)-5-(1-methylimidazole-4-carbonyl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile (CID 137498068) is 6-[[1-(4-chlorophenyl)-7-fluoro-1-(2-methoxyethoxy)-5-(1-methylimidazole-4-carbonyl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[[1-(4-chlorophenyl)-7-fluoro-1-(2-methoxyethoxy)-5-(1-methylimidazole-4-carbonyl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[[1-(4-chlorophenyl)-7-fluoro-1-(2-methoxyethoxy)-5-(1-methylimidazole-4-carbonyl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile is COCCOC1(c2ccc(Cl)cc2)c2c(F)cc(C(=O)c3cn(C)cn3)cc2C(=O)N1Cc1ccc(C#N)cn1.

What is the InChIKey of 6-[[1-(4-chlorophenyl)-7-fluoro-1-(2-methoxyethoxy)-5-(1-methylimidazole-4-carbonyl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile?

The InChIKey is WLXUKZQTNMSEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN5O4/c1-35-16-25(34-17-35)27(37)19-11-23-26(24(31)12-19)29(40-10-9-39-2,20-4-6-21(30)7-5-20)36(28(23)38)15-22-8-3-18(13-32)14-33-22/h3-8,11-12,14,16-17H,9-10,15H2,1-2H3.

What are the key properties of 6-[[1-(4-chlorophenyl)-7-fluoro-1-(2-methoxyethoxy)-5-(1-methylimidazole-4-carbonyl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile?

6-[[1-(4-chlorophenyl)-7-fluoro-1-(2-methoxyethoxy)-5-(1-methylimidazole-4-carbonyl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 559.99 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(4-chlorophenyl)-7-fluoro-1-(2-methoxyethoxy)-5-(1-methylimidazole-4-carbonyl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 137498068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).