N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide

C26H25ClN4O2 — CID 59585410

About N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide

N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide (PubChem CID 59585410) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide
• PubChem CID: 59585410
• Molecular Formula: C26H25ClN4O2
• Molecular Weight: 460.97 g/mol
• Exact Mass: 460.17
• IUPAC Name: N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Cc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1
• InChI: InChI=1S/C26H25ClN4O2/c1-17-4-5-20(22(14-17)26(33)30-24-11-10-21(27)16-29-24)15-23(32)18-6-8-19(9-7-18)25(28)31-12-2-3-13-31/h4-11,14,16,28H,2-3,12-13,15H2,1H3,(H,29,30,33)/b28-25-
• InChIKey: JFVYMDUXIBULQJ-FVDSYPCUSA-N
• XLogP: 5.14
• TPSA: 86.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.97
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide?

The IUPAC name of N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide (CID 59585410) is N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide.

What is the SMILES notation for N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide?

The canonical SMILES for N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide is [H]/N=C(/c1ccc(C(=O)Cc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1.

What is the InChIKey of N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide?

The InChIKey is JFVYMDUXIBULQJ-FVDSYPCUSA-N. The full InChI is InChI=1S/C26H25ClN4O2/c1-17-4-5-20(22(14-17)26(33)30-24-11-10-21(27)16-29-24)15-23(32)18-6-8-19(9-7-18)25(28)31-12-2-3-13-31/h4-11,14,16,28H,2-3,12-13,15H2,1H3,(H,29,30,33)/b28-25-.

What are the key properties of N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide?

N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide has a molecular weight of 460.97 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 59585410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).