N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide

C23H22BrN5O3 — CID 19759469

About N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide

N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide (PubChem CID 19759469) has the molecular formula C23H22BrN5O3 and a molecular weight of 496.37 g/mol. Its IUPAC name is N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide.

Molecular Properties

• Compound Name: N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide
• PubChem CID: 19759469
• Molecular Formula: C23H22BrN5O3
• Molecular Weight: 496.37 g/mol
• Exact Mass: 495.09
• IUPAC Name: N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide
• SMILES: CCCC(=O)N(Cc1ccc(-c2cn(C)c(Br)c2C#N)cc1)c1nccc(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C23H22BrN5O3/c1-4-5-20(30)28(23-21(29(31)32)15(2)10-11-26-23)13-16-6-8-17(9-7-16)19-14-27(3)22(24)18(19)12-25/h6-11,14H,4-5,13H2,1-3H3
• InChIKey: DWPINPJCTLQMGJ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 105.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.37
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide?

The IUPAC name of N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide (CID 19759469) is N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide.

What is the SMILES notation for N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide?

The canonical SMILES for N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide is CCCC(=O)N(Cc1ccc(-c2cn(C)c(Br)c2C#N)cc1)c1nccc(C)c1[N+](=O)[O-].

What is the InChIKey of N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide?

The InChIKey is DWPINPJCTLQMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O3/c1-4-5-20(30)28(23-21(29(31)32)15(2)10-11-26-23)13-16-6-8-17(9-7-16)19-14-27(3)22(24)18(19)12-25/h6-11,14H,4-5,13H2,1-3H3.

What are the key properties of N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide?

N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide has a molecular weight of 496.37 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(5-bromo-4-cyano-1-methylpyrrol-3-yl)phenyl]methyl]-N-(4-methyl-3-nitro-2-pyridinyl)butanamide is sourced from PubChem (CID 19759469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).