5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide

C26H25Cl2FN6O2 — CID 18727864

About 5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide

5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide (PubChem CID 18727864) has the molecular formula C26H25Cl2FN6O2 and a molecular weight of 543.43 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
• PubChem CID: 18727864
• Molecular Formula: C26H25Cl2FN6O2
• Molecular Weight: 543.43 g/mol
• Exact Mass: 542.14
• IUPAC Name: 5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N(C)C)c(F)c1)N1CCCC1
• InChI: InChI=1S/C26H25Cl2FN6O2/c1-34(2)21-13-17(28)12-19(26(37)32-22-8-6-16(27)14-31-22)23(21)33-25(36)18-7-5-15(11-20(18)29)24(30)35-9-3-4-10-35/h5-8,11-14,30H,3-4,9-10H2,1-2H3,(H,33,36)(H,31,32,37)/b30-24-
• InChIKey: YLWZHVWVRAWUBU-KRUMMXJUSA-N
• XLogP: 5.52
• TPSA: 101.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.43
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?

The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide (CID 18727864) is 5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide.

What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?

The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N(C)C)c(F)c1)N1CCCC1.

What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?

The InChIKey is YLWZHVWVRAWUBU-KRUMMXJUSA-N. The full InChI is InChI=1S/C26H25Cl2FN6O2/c1-34(2)21-13-17(28)12-19(26(37)32-22-8-6-16(27)14-31-22)23(21)33-25(36)18-7-5-15(11-20(18)29)24(30)35-9-3-4-10-35/h5-8,11-14,30H,3-4,9-10H2,1-2H3,(H,33,36)(H,31,32,37)/b30-24-.

What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?

5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide has a molecular weight of 543.43 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 18727864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).