N-[[4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide

C25H21BrN4O4 — CID 108925634

About N-[[4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide

N-[[4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 108925634) has the molecular formula C25H21BrN4O4 and a molecular weight of 521.37 g/mol. Its IUPAC name is N-[[4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 108925634
• Molecular Formula: C25H21BrN4O4
• Molecular Weight: 521.37 g/mol
• Exact Mass: 520.07
• IUPAC Name: N-[[4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide
• SMILES: O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1ccc(CNC(=O)c2cccnc2)cc1
• InChI: InChI=1S/C25H21BrN4O4/c26-18-7-10-20-21(13-18)25(34)30(24(20)33)12-2-4-22(31)29-19-8-5-16(6-9-19)14-28-23(32)17-3-1-11-27-15-17/h1,3,5-11,13,15H,2,4,12,14H2,(H,28,32)(H,29,31)
• InChIKey: BGYXZSLYTAQVLZ-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.37
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide?

The IUPAC name of N-[[4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide (CID 108925634) is N-[[4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[[4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide?

The canonical SMILES for N-[[4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide is O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1ccc(CNC(=O)c2cccnc2)cc1.

What is the InChIKey of N-[[4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide?

The InChIKey is BGYXZSLYTAQVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O4/c26-18-7-10-20-21(13-18)25(34)30(24(20)33)12-2-4-22(31)29-19-8-5-16(6-9-19)14-28-23(32)17-3-1-11-27-15-17/h1,3,5-11,13,15H,2,4,12,14H2,(H,28,32)(H,29,31).

What are the key properties of N-[[4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide?

N-[[4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 521.37 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 108925634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).