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

C30H39F2N3O3 — CID 146564637

About 2-[5-fluoro-2-(oxan-4-yl)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-yl)phenyl]-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (PubChem CID 146564637) has the molecular formula C30H39F2N3O3 and a molecular weight of 527.66 g/mol. Its IUPAC name is 2-[5-fluoro-2-(oxan-4-yl)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-yl)phenyl]-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146564637
• Molecular Formula: C30H39F2N3O3
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.30
• IUPAC Name: 2-[5-fluoro-2-(oxan-4-yl)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)ccc1C1CCOCC1)N1CCC(C(F)CCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C30H39F2N3O3/c31-23-8-10-25(20-12-16-38-17-13-20)26(18-23)28(30(36)37)35-15-11-22(19-35)27(32)6-2-1-5-24-9-7-21-4-3-14-33-29(21)34-24/h7-10,18,20,22,27-28H,1-6,11-17,19H2,(H,33,34)(H,36,37)
• InChIKey: OQMZIDXCUXCFAU-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-yl)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-yl)phenyl]-2-[3-[1-fluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (CID 146564637) is 2-[5-fluoro-2-(oxan-4-yl)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-yl)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-yl)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)ccc1C1CCOCC1)N1CCC(C(F)CCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of 2-[5-fluoro-2-(oxan-4-yl)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 OQMZIDXCUXCFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2N3O3/c31-23-8-10-25(20-12-16-38-17-13-20)26(18-23)28(30(36)37)35-15-11-22(19-35)27(32)6-2-1-5-24-9-7-21-4-3-14-33-29(21)34-24/h7-10,18,20,22,27-28H,1-6,11-17,19H2,(H,33,34)(H,36,37).

What are the key properties of 2-[5-fluoro-2-(oxan-4-yl)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-yl)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 527.66 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-(oxan-4-yl)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 146564637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).