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

C32H31F2N3O5 — CID 58167778

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

ethyl 4-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate (PubChem CID 58167778) has the molecular formula C32H31F2N3O5 and a molecular weight of 575.61 g/mol. Its IUPAC name is ethyl 4-[[5-[4-[3-fluoro-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-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate
• PubChem CID: 58167778
• Molecular Formula: C32H31F2N3O5
• Molecular Weight: 575.61 g/mol
• Exact Mass: 575.22
• IUPAC Name: ethyl 4-[[5-[4-[3-fluoro-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)c(F)c3)ccn2)c1
• InChI: InChI=1S/C32H31F2N3O5/c1-3-41-31(39)5-4-11-36-32(40)23-16-29(37-19-23)30-18-26(10-12-35-30)42-25-8-7-21(28(34)17-25)14-24(38)15-22-13-20(2)6-9-27(22)33/h6-10,12-13,16-19,37H,3-5,11,14-15H2,1-2H3,(H,36,40)
• InChIKey: HNYWNHXTKDDRHV-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 110.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.61
LogP ≤ 5	5.88
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-[3-fluoro-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-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate (CID 58167778) is ethyl 4-[[5-[4-[3-fluoro-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-[3-fluoro-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-[3-fluoro-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)c(F)c3)ccn2)c1.

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

The InChIKey is HNYWNHXTKDDRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N3O5/c1-3-41-31(39)5-4-11-36-32(40)23-16-29(37-19-23)30-18-26(10-12-35-30)42-25-8-7-21(28(34)17-25)14-24(38)15-22-13-20(2)6-9-27(22)33/h6-10,12-13,16-19,37H,3-5,11,14-15H2,1-2H3,(H,36,40).

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

ethyl 4-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate has a molecular weight of 575.61 g/mol, XLogP of 5.88, 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-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate is sourced from PubChem (CID 58167778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).