4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-iodooxyethoxy)phenyl]butanoic acid

C26H33FIN3O4 — CID 147823168

About 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-iodooxyethoxy)phenyl]butanoic acid

4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-iodooxyethoxy)phenyl]butanoic acid (PubChem CID 147823168) has the molecular formula C26H33FIN3O4 and a molecular weight of 597.47 g/mol. Its IUPAC name is 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-iodooxyethoxy)phenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-iodooxyethoxy)phenyl]butanoic acid
• PubChem CID: 147823168
• Molecular Formula: C26H33FIN3O4
• Molecular Weight: 597.47 g/mol
• Exact Mass: 597.15
• IUPAC Name: 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-iodooxyethoxy)phenyl]butanoic acid
• SMILES: O=C(O)CC(CN1CCC(F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(OCCOI)c1
• InChI: InChI=1S/C26H33FIN3O4/c27-26(9-8-22-7-6-19-4-2-11-29-25(19)30-22)10-12-31(18-26)17-21(16-24(32)33)20-3-1-5-23(15-20)34-13-14-35-28/h1,3,5-7,15,21H,2,4,8-14,16-18H2,(H,29,30)(H,32,33)
• InChIKey: HPQCTLKMURKTCA-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.47
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-iodooxyethoxy)phenyl]butanoic acid?

The IUPAC name of 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-iodooxyethoxy)phenyl]butanoic acid (CID 147823168) is 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-iodooxyethoxy)phenyl]butanoic acid.

What is the SMILES notation for 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-iodooxyethoxy)phenyl]butanoic acid?

The canonical SMILES for 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-iodooxyethoxy)phenyl]butanoic acid is O=C(O)CC(CN1CCC(F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(OCCOI)c1.

What is the InChIKey of 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-iodooxyethoxy)phenyl]butanoic acid?

The InChIKey is HPQCTLKMURKTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FIN3O4/c27-26(9-8-22-7-6-19-4-2-11-29-25(19)30-22)10-12-31(18-26)17-21(16-24(32)33)20-3-1-5-23(15-20)34-13-14-35-28/h1,3,5-7,15,21H,2,4,8-14,16-18H2,(H,29,30)(H,32,33).

What are the key properties of 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-iodooxyethoxy)phenyl]butanoic acid?

4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-iodooxyethoxy)phenyl]butanoic acid has a molecular weight of 597.47 g/mol, XLogP of 4.79, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-iodooxyethoxy)phenyl]butanoic acid is sourced from PubChem (CID 147823168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).