4-chloro-N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide

C26H26ClN5O2 — CID 123508072

About 4-chloro-N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide

4-chloro-N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide (PubChem CID 123508072) has the molecular formula C26H26ClN5O2 and a molecular weight of 475.98 g/mol. Its IUPAC name is 4-chloro-N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide
• PubChem CID: 123508072
• Molecular Formula: C26H26ClN5O2
• Molecular Weight: 475.98 g/mol
• Exact Mass: 475.18
• IUPAC Name: 4-chloro-N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide
• SMILES: CC(C)C=C(C#N)C(=O)N1CCCC1Cn1c(NC(=O)c2ccc(Cl)cc2)nc2ccccc21
• InChI: InChI=1S/C26H26ClN5O2/c1-17(2)14-19(15-28)25(34)31-13-5-6-21(31)16-32-23-8-4-3-7-22(23)29-26(32)30-24(33)18-9-11-20(27)12-10-18/h3-4,7-12,14,17,21H,5-6,13,16H2,1-2H3,(H,29,30,33)
• InChIKey: ZZQOQKYCDUHKGY-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.98
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide (CID 123508072) is 4-chloro-N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide?

The canonical SMILES for 4-chloro-N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide is CC(C)C=C(C#N)C(=O)N1CCCC1Cn1c(NC(=O)c2ccc(Cl)cc2)nc2ccccc21.

What is the InChIKey of 4-chloro-N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide?

The InChIKey is ZZQOQKYCDUHKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2/c1-17(2)14-19(15-28)25(34)31-13-5-6-21(31)16-32-23-8-4-3-7-22(23)29-26(32)30-24(33)18-9-11-20(27)12-10-18/h3-4,7-12,14,17,21H,5-6,13,16H2,1-2H3,(H,29,30,33).

What are the key properties of 4-chloro-N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide?

4-chloro-N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide has a molecular weight of 475.98 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 123508072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).