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

C30H40FN3O3 — CID 177029092

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

2-[5-fluoro-2-(1-methylcyclopentyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid (PubChem CID 177029092) has the molecular formula C30H40FN3O3 and a molecular weight of 509.67 g/mol. Its IUPAC name is 2-[5-fluoro-2-(1-methylcyclopentyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-(1-methylcyclopentyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
• PubChem CID: 177029092
• Molecular Formula: C30H40FN3O3
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.31
• IUPAC Name: 2-[5-fluoro-2-(1-methylcyclopentyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
• SMILES: CC1(c2ccc(F)cc2C(C(=O)O)N2CC(OCCCCCc3ccc4c(n3)NCCC4)C2)CCCC1
• InChI: InChI=1S/C30H40FN3O3/c1-30(14-4-5-15-30)26-13-11-22(31)18-25(26)27(29(35)36)34-19-24(20-34)37-17-6-2-3-9-23-12-10-21-8-7-16-32-28(21)33-23/h10-13,18,24,27H,2-9,14-17,19-20H2,1H3,(H,32,33)(H,35,36)
• InChIKey: APRUZQBWXGGUCS-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	5.65
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-(1-methylcyclopentyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?

The IUPAC name of 2-[5-fluoro-2-(1-methylcyclopentyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid (CID 177029092) is 2-[5-fluoro-2-(1-methylcyclopentyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid.

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

The canonical SMILES for 2-[5-fluoro-2-(1-methylcyclopentyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid is CC1(c2ccc(F)cc2C(C(=O)O)N2CC(OCCCCCc3ccc4c(n3)NCCC4)C2)CCCC1.

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

The InChIKey is APRUZQBWXGGUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN3O3/c1-30(14-4-5-15-30)26-13-11-22(31)18-25(26)27(29(35)36)34-19-24(20-34)37-17-6-2-3-9-23-12-10-21-8-7-16-32-28(21)33-23/h10-13,18,24,27H,2-9,14-17,19-20H2,1H3,(H,32,33)(H,35,36).

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

2-[5-fluoro-2-(1-methylcyclopentyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid has a molecular weight of 509.67 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-(1-methylcyclopentyl)phenyl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid is sourced from PubChem (CID 177029092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).