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

C29H37F2N3O4 — CID 146417300

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

2-[5-fluoro-2-(oxetan-3-yloxymethyl)phenyl]-2-[(3R)-3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (PubChem CID 146417300) has the molecular formula C29H37F2N3O4 and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-[5-fluoro-2-(oxetan-3-yloxymethyl)phenyl]-2-[(3R)-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-(oxetan-3-yloxymethyl)phenyl]-2-[(3R)-3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146417300
• Molecular Formula: C29H37F2N3O4
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.28
• IUPAC Name: 2-[5-fluoro-2-(oxetan-3-yloxymethyl)phenyl]-2-[(3R)-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)ccc1COC1COC1)N1CC[C@@H](C(F)CCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C29H37F2N3O4/c30-22-9-7-21(16-38-24-17-37-18-24)25(14-22)27(29(35)36)34-13-11-20(15-34)26(31)6-2-1-5-23-10-8-19-4-3-12-32-28(19)33-23/h7-10,14,20,24,26-27H,1-6,11-13,15-18H2,(H,32,33)(H,35,36)/t20-,26?,27?/m1/s1
• InChIKey: ARFNMUSNFYOMAD-RHKGEPBNSA-N
• XLogP: 4.69
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	4.69
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-(oxetan-3-yloxymethyl)phenyl]-2-[(3R)-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-(oxetan-3-yloxymethyl)phenyl]-2-[(3R)-3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (CID 146417300) is 2-[5-fluoro-2-(oxetan-3-yloxymethyl)phenyl]-2-[(3R)-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-(oxetan-3-yloxymethyl)phenyl]-2-[(3R)-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-(oxetan-3-yloxymethyl)phenyl]-2-[(3R)-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)ccc1COC1COC1)N1CC[C@@H](C(F)CCCCc2ccc3c(n2)NCCC3)C1.

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

The InChIKey is ARFNMUSNFYOMAD-RHKGEPBNSA-N. The full InChI is InChI=1S/C29H37F2N3O4/c30-22-9-7-21(16-38-24-17-37-18-24)25(14-22)27(29(35)36)34-13-11-20(15-34)26(31)6-2-1-5-23-10-8-19-4-3-12-32-28(19)33-23/h7-10,14,20,24,26-27H,1-6,11-13,15-18H2,(H,32,33)(H,35,36)/t20-,26?,27?/m1/s1.

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

2-[5-fluoro-2-(oxetan-3-yloxymethyl)phenyl]-2-[(3R)-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 529.63 g/mol, XLogP of 4.69, 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-(oxetan-3-yloxymethyl)phenyl]-2-[(3R)-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 146417300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).