N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide

C26H24BrFN4O2 — CID 59585477

About N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide

N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide (PubChem CID 59585477) has the molecular formula C26H24BrFN4O2 and a molecular weight of 523.41 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide
• PubChem CID: 59585477
• Molecular Formula: C26H24BrFN4O2
• Molecular Weight: 523.41 g/mol
• Exact Mass: 522.11
• IUPAC Name: N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCCCC1
• InChI: InChI=1S/C26H24BrFN4O2/c27-19-9-11-24(30-16-19)31-26(34)20-7-3-2-6-17(20)15-23(33)21-10-8-18(14-22(21)28)25(29)32-12-4-1-5-13-32/h2-3,6-11,14,16,29H,1,4-5,12-13,15H2,(H,30,31,34)/b29-25-
• InChIKey: MCECBXUQNZKHOC-GNVQSUKOSA-N
• XLogP: 5.47
• TPSA: 86.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.41
LogP ≤ 5	5.47
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-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide?

The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide (CID 59585477) is N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide.

What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide?

The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide is [H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCCCC1.

What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide?

The InChIKey is MCECBXUQNZKHOC-GNVQSUKOSA-N. The full InChI is InChI=1S/C26H24BrFN4O2/c27-19-9-11-24(30-16-19)31-26(34)20-7-3-2-6-17(20)15-23(33)21-10-8-18(14-22(21)28)25(29)32-12-4-1-5-13-32/h2-3,6-11,14,16,29H,1,4-5,12-13,15H2,(H,30,31,34)/b29-25-.

What are the key properties of N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide?

N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide has a molecular weight of 523.41 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 59585477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).