ethyl 4-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate

C32H32FN3O5 — CID 58167814

About ethyl 4-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate

ethyl 4-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate (PubChem CID 58167814) has the molecular formula C32H32FN3O5 and a molecular weight of 557.62 g/mol. Its IUPAC name is ethyl 4-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate
• PubChem CID: 58167814
• Molecular Formula: C32H32FN3O5
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.23
• IUPAC Name: ethyl 4-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate
• SMILES: CCOC(=O)CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)cc3)ccn2)c1
• InChI: InChI=1S/C32H32FN3O5/c1-3-40-31(38)5-4-13-35-32(39)24-18-29(36-20-24)30-19-27(12-14-34-30)41-26-9-7-22(8-10-26)16-25(37)17-23-15-21(2)6-11-28(23)33/h6-12,14-15,18-20,36H,3-5,13,16-17H2,1-2H3,(H,35,39)
• InChIKey: XGYQCXRDLXYPSE-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 110.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate?

The IUPAC name of ethyl 4-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate (CID 58167814) is ethyl 4-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate.

What is the SMILES notation for ethyl 4-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate?

The canonical SMILES for ethyl 4-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate is CCOC(=O)CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)cc3)ccn2)c1.

What is the InChIKey of ethyl 4-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate?

The InChIKey is XGYQCXRDLXYPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O5/c1-3-40-31(38)5-4-13-35-32(39)24-18-29(36-20-24)30-19-27(12-14-34-30)41-26-9-7-22(8-10-26)16-25(37)17-23-15-21(2)6-11-28(23)33/h6-12,14-15,18-20,36H,3-5,13,16-17H2,1-2H3,(H,35,39).

What are the key properties of ethyl 4-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate?

ethyl 4-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate has a molecular weight of 557.62 g/mol, XLogP of 5.74, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate is sourced from PubChem (CID 58167814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).