N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide

C26H25BrClN5O2 — CID 59089735

About N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide

N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide (PubChem CID 59089735) has the molecular formula C26H25BrClN5O2 and a molecular weight of 554.88 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
• PubChem CID: 59089735
• Molecular Formula: C26H25BrClN5O2
• Molecular Weight: 554.88 g/mol
• Exact Mass: 553.09
• IUPAC Name: N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCCC1
• InChI: InChI=1S/C26H25BrClN5O2/c1-16-13-20(28)14-21(26(35)31-22-10-9-19(27)15-30-22)23(16)32-25(34)18-7-5-17(6-8-18)24(29)33-11-3-2-4-12-33/h5-10,13-15,29H,2-4,11-12H2,1H3,(H,32,34)(H,30,31,35)/b29-24-
• InChIKey: NTAFYRVKMHCHMO-OLFWJLLRSA-N
• XLogP: 6.12
• TPSA: 98.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.88
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
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-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide?

The IUPAC name of N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide (CID 59089735) is N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide.

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

The canonical SMILES for N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCCC1.

What is the InChIKey of N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide?

The InChIKey is NTAFYRVKMHCHMO-OLFWJLLRSA-N. The full InChI is InChI=1S/C26H25BrClN5O2/c1-16-13-20(28)14-21(26(35)31-22-10-9-19(27)15-30-22)23(16)32-25(34)18-7-5-17(6-8-18)24(29)33-11-3-2-4-12-33/h5-10,13-15,29H,2-4,11-12H2,1H3,(H,32,34)(H,30,31,35)/b29-24-.

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

N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide has a molecular weight of 554.88 g/mol, XLogP of 6.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 59089735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).