4-[4-[3-[5-tert-butyl-2-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide

C32H35N3O3 — CID 160887850

About 4-[4-[3-[5-tert-butyl-2-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[3-[5-tert-butyl-2-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 160887850) has the molecular formula C32H35N3O3 and a molecular weight of 509.65 g/mol. Its IUPAC name is 4-[4-[3-[5-tert-butyl-2-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-[5-tert-butyl-2-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
• PubChem CID: 160887850
• Molecular Formula: C32H35N3O3
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.27
• IUPAC Name: 4-[4-[3-[5-tert-butyl-2-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(Oc2ccc(CC(=O)Cc3cc(C(C)(C)C)ccc3-n3c(C)ccc3C)cc2)ccn1
• InChI: InChI=1S/C32H35N3O3/c1-21-7-8-22(2)35(21)30-14-11-25(32(3,4)5)18-24(30)19-26(36)17-23-9-12-27(13-10-23)38-28-15-16-34-29(20-28)31(37)33-6/h7-16,18,20H,17,19H2,1-6H3,(H,33,37)
• InChIKey: SNWJYEMIEWOZJS-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[5-tert-butyl-2-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[4-[3-[5-tert-butyl-2-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide (CID 160887850) is 4-[4-[3-[5-tert-butyl-2-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[3-[5-tert-butyl-2-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[4-[3-[5-tert-butyl-2-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(CC(=O)Cc3cc(C(C)(C)C)ccc3-n3c(C)ccc3C)cc2)ccn1.

What is the InChIKey of 4-[4-[3-[5-tert-butyl-2-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide?

The InChIKey is SNWJYEMIEWOZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3/c1-21-7-8-22(2)35(21)30-14-11-25(32(3,4)5)18-24(30)19-26(36)17-23-9-12-27(13-10-23)38-28-15-16-34-29(20-28)31(37)33-6/h7-16,18,20H,17,19H2,1-6H3,(H,33,37).

What are the key properties of 4-[4-[3-[5-tert-butyl-2-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide?

4-[4-[3-[5-tert-butyl-2-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 509.65 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[5-tert-butyl-2-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 160887850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).