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

C27H26BrFN4O2 — CID 59585490

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

N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide (PubChem CID 59585490) has the molecular formula C27H26BrFN4O2 and a molecular weight of 537.43 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide.

Molecular Properties

• Compound Name: N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide
• PubChem CID: 59585490
• Molecular Formula: C27H26BrFN4O2
• Molecular Weight: 537.43 g/mol
• Exact Mass: 536.12
• IUPAC Name: N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Cc2ccc(C)cc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCCCC1
• InChI: InChI=1S/C27H26BrFN4O2/c1-17-5-6-18(22(13-17)27(35)32-25-10-8-20(28)16-31-25)15-24(34)21-9-7-19(14-23(21)29)26(30)33-11-3-2-4-12-33/h5-10,13-14,16,30H,2-4,11-12,15H2,1H3,(H,31,32,35)/b30-26-
• InChIKey: BMAZFXSREGBIDK-BXVZCJGGSA-N
• XLogP: 5.78
• TPSA: 86.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.43
LogP ≤ 5	5.78
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]-5-methylbenzamide?

The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide (CID 59585490) is N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide.

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

The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide is [H]/N=C(/c1ccc(C(=O)Cc2ccc(C)cc2C(=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]-5-methylbenzamide?

The InChIKey is BMAZFXSREGBIDK-BXVZCJGGSA-N. The full InChI is InChI=1S/C27H26BrFN4O2/c1-17-5-6-18(22(13-17)27(35)32-25-10-8-20(28)16-31-25)15-24(34)21-9-7-19(14-23(21)29)26(30)33-11-3-2-4-12-33/h5-10,13-14,16,30H,2-4,11-12,15H2,1H3,(H,31,32,35)/b30-26-.

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

N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide has a molecular weight of 537.43 g/mol, XLogP of 5.78, 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]-5-methylbenzamide is sourced from PubChem (CID 59585490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).