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

C31H41F2N3O4 — CID 146486046

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

2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (PubChem CID 146486046) has the molecular formula C31H41F2N3O4 and a molecular weight of 557.68 g/mol. Its IUPAC name is 2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146486046
• Molecular Formula: C31H41F2N3O4
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.31
• IUPAC Name: 2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)C(c1cc(F)ccc1COC1CCOCC1)N1CCC(C(F)CCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C31H41F2N3O4/c32-24-9-7-23(20-40-26-12-16-39-17-13-26)27(18-24)29(31(37)38)36-15-11-22(19-36)28(33)6-2-1-5-25-10-8-21-4-3-14-34-30(21)35-25/h7-10,18,22,26,28-29H,1-6,11-17,19-20H2,(H,34,35)(H,37,38)
• InChIKey: USEZGYNEHSTGNH-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	5.47
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-(oxan-4-yloxymethyl)phenyl]-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (CID 146486046) is 2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for 2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1cc(F)ccc1COC1CCOCC1)N1CCC(C(F)CCCCc2ccc3c(n2)NCCC3)C1.

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

The InChIKey is USEZGYNEHSTGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2N3O4/c32-24-9-7-23(20-40-26-12-16-39-17-13-26)27(18-24)29(31(37)38)36-15-11-22(19-36)28(33)6-2-1-5-25-10-8-21-4-3-14-34-30(21)35-25/h7-10,18,22,26,28-29H,1-6,11-17,19-20H2,(H,34,35)(H,37,38).

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

2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 557.68 g/mol, XLogP of 5.47, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146486046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).