2-[5-fluoro-2-(6-oxaspiro[2.5]octan-7-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C31H40FN3O4 — CID 146417212

About 2-[5-fluoro-2-(6-oxaspiro[2.5]octan-7-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-[5-fluoro-2-(6-oxaspiro[2.5]octan-7-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417212) has the molecular formula C31H40FN3O4 and a molecular weight of 537.68 g/mol. Its IUPAC name is 2-[5-fluoro-2-(6-oxaspiro[2.5]octan-7-yl)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-(6-oxaspiro[2.5]octan-7-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146417212
• Molecular Formula: C31H40FN3O4
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.30
• IUPAC Name: 2-[5-fluoro-2-(6-oxaspiro[2.5]octan-7-yl)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)ccc1C1CC2(CCO1)CC2)N1CCC(OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C31H40FN3O4/c32-22-7-9-25(27-19-31(11-12-31)13-17-39-27)26(18-22)28(30(36)37)35-15-10-24(20-35)38-16-2-1-5-23-8-6-21-4-3-14-33-29(21)34-23/h6-9,18,24,27-28H,1-5,10-17,19-20H2,(H,33,34)(H,36,37)
• InChIKey: KKTHGPAWDSYEIO-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	5.45
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-[5-fluoro-2-(6-oxaspiro[2.5]octan-7-yl)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-(6-oxaspiro[2.5]octan-7-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417212) is 2-[5-fluoro-2-(6-oxaspiro[2.5]octan-7-yl)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-(6-oxaspiro[2.5]octan-7-yl)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-(6-oxaspiro[2.5]octan-7-yl)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)ccc1C1CC2(CCO1)CC2)N1CCC(OCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of 2-[5-fluoro-2-(6-oxaspiro[2.5]octan-7-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is KKTHGPAWDSYEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN3O4/c32-22-7-9-25(27-19-31(11-12-31)13-17-39-27)26(18-22)28(30(36)37)35-15-10-24(20-35)38-16-2-1-5-23-8-6-21-4-3-14-33-29(21)34-23/h6-9,18,24,27-28H,1-5,10-17,19-20H2,(H,33,34)(H,36,37).

What are the key properties of 2-[5-fluoro-2-(6-oxaspiro[2.5]octan-7-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

2-[5-fluoro-2-(6-oxaspiro[2.5]octan-7-yl)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 537.68 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-(6-oxaspiro[2.5]octan-7-yl)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 146417212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).