2-[5-fluoro-2-(oxolan-3-yloxymethyl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C29H38FN3O5 — CID 146417365

About 2-[5-fluoro-2-(oxolan-3-yloxymethyl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-[5-fluoro-2-(oxolan-3-yloxymethyl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417365) has the molecular formula C29H38FN3O5 and a molecular weight of 527.64 g/mol. Its IUPAC name is 2-[5-fluoro-2-(oxolan-3-yloxymethyl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-(oxolan-3-yloxymethyl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146417365
• Molecular Formula: C29H38FN3O5
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.28
• IUPAC Name: 2-[5-fluoro-2-(oxolan-3-yloxymethyl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)C(c1cc(F)ccc1COC1CCOC1)N1CCC(OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C29H38FN3O5/c30-22-8-6-21(18-38-25-11-15-36-19-25)26(16-22)27(29(34)35)33-13-10-24(17-33)37-14-2-1-5-23-9-7-20-4-3-12-31-28(20)32-23/h6-9,16,24-25,27H,1-5,10-15,17-19H2,(H,31,32)(H,34,35)
• InChIKey: VSSHKGPBLSDEAO-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 93.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-fluoro-2-(oxolan-3-yloxymethyl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417365) is 2-[5-fluoro-2-(oxolan-3-yloxymethyl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for 2-[5-fluoro-2-(oxolan-3-yloxymethyl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1cc(F)ccc1COC1CCOC1)N1CCC(OCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of 2-[5-fluoro-2-(oxolan-3-yloxymethyl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is VSSHKGPBLSDEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O5/c30-22-8-6-21(18-38-25-11-15-36-19-25)26(16-22)27(29(34)35)33-13-10-24(17-33)37-14-2-1-5-23-9-7-20-4-3-12-31-28(20)32-23/h6-9,16,24-25,27H,1-5,10-15,17-19H2,(H,31,32)(H,34,35).

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

2-[5-fluoro-2-(oxolan-3-yloxymethyl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 527.64 g/mol, XLogP of 4.12, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-(oxolan-3-yloxymethyl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).