2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C28H34F3N3O4 — CID 146417170

About 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417170) has the molecular formula C28H34F3N3O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146417170
• Molecular Formula: C28H34F3N3O4
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.25
• IUPAC Name: 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-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)ccc1C1CC(F)(F)CO1)N1CCC(OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C28H34F3N3O4/c29-19-7-9-22(24-15-28(30,31)17-38-24)23(14-19)25(27(35)36)34-12-10-21(16-34)37-13-2-1-5-20-8-6-18-4-3-11-32-26(18)33-20/h6-9,14,21,24-25H,1-5,10-13,15-17H2,(H,32,33)(H,35,36)
• InChIKey: RCSCMEHLUDDHNV-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	4.91
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 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417170) is 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-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-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-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)ccc1C1CC(F)(F)CO1)N1CCC(OCCCCc2ccc3c(n2)NCCC3)C1.

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

The InChIKey is RCSCMEHLUDDHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O4/c29-19-7-9-22(24-15-28(30,31)17-38-24)23(14-19)25(27(35)36)34-12-10-21(16-34)37-13-2-1-5-20-8-6-18-4-3-11-32-26(18)33-20/h6-9,14,21,24-25H,1-5,10-13,15-17H2,(H,32,33)(H,35,36).

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

2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 533.59 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).