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

C30H40FN3O4 — CID 175130771

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

2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 175130771) has the molecular formula C30H40FN3O4 and a molecular weight of 525.67 g/mol. Its IUPAC name is 2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 175130771
• Molecular Formula: C30H40FN3O4
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.30
• IUPAC Name: 2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)C(c1cc(F)ccc1[C@H]1CCCCO1)N1CC[C@@H](OCCCCCc2ccc3c(n2)CCCN3)C1
• InChI: InChI=1S/C30H40FN3O4/c31-21-10-12-24(28-9-3-5-18-38-28)25(19-21)29(30(35)36)34-16-14-23(20-34)37-17-4-1-2-7-22-11-13-26-27(33-22)8-6-15-32-26/h10-13,19,23,28-29,32H,1-9,14-18,20H2,(H,35,36)/t23-,28-,29?/m1/s1
• InChIKey: APFOOMMGSQCPGE-NWXDBOMTSA-N
• XLogP: 5.45
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.67
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-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid (CID 175130771) is 2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for 2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1cc(F)ccc1[C@H]1CCCCO1)N1CC[C@@H](OCCCCCc2ccc3c(n2)CCCN3)C1.

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

The InChIKey is APFOOMMGSQCPGE-NWXDBOMTSA-N. The full InChI is InChI=1S/C30H40FN3O4/c31-21-10-12-24(28-9-3-5-18-38-28)25(19-21)29(30(35)36)34-16-14-23(20-34)37-17-4-1-2-7-22-11-13-26-27(33-22)8-6-15-32-26/h10-13,19,23,28-29,32H,1-9,14-18,20H2,(H,35,36)/t23-,28-,29?/m1/s1.

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

2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 525.67 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 175130771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).