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

C26H24BrFN4O2 — CID 59585453

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

N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide (PubChem CID 59585453) 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-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide.

Molecular Properties

• Compound Name: N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide
• PubChem CID: 59585453
• 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-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Cc2ccc(C)cc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCCC1
• InChI: InChI=1S/C26H24BrFN4O2/c1-16-4-5-17(21(12-16)26(34)31-24-9-7-19(27)15-30-24)14-23(33)20-8-6-18(13-22(20)28)25(29)32-10-2-3-11-32/h4-9,12-13,15,29H,2-3,10-11,14H2,1H3,(H,30,31,34)/b29-25-
• InChIKey: BOEVNHGBCJHPPY-GNVQSUKOSA-N
• XLogP: 5.39
• 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	5.39
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-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide?

The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide (CID 59585453) is N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide.

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

The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide is [H]/N=C(/c1ccc(C(=O)Cc2ccc(C)cc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCCC1.

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

The InChIKey is BOEVNHGBCJHPPY-GNVQSUKOSA-N. The full InChI is InChI=1S/C26H24BrFN4O2/c1-16-4-5-17(21(12-16)26(34)31-24-9-7-19(27)15-30-24)14-23(33)20-8-6-18(13-22(20)28)25(29)32-10-2-3-11-32/h4-9,12-13,15,29H,2-3,10-11,14H2,1H3,(H,30,31,34)/b29-25-.

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

N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide has a molecular weight of 523.41 g/mol, XLogP of 5.39, 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-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide is sourced from PubChem (CID 59585453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).