2-[3-fluoro-2-(1-methylcyclopropyl)phenyl]-4-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]cyclobutyl]butanoic acid

C31H41FN2O3 — CID 177029401

About 2-[3-fluoro-2-(1-methylcyclopropyl)phenyl]-4-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]cyclobutyl]butanoic acid

2-[3-fluoro-2-(1-methylcyclopropyl)phenyl]-4-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]cyclobutyl]butanoic acid (PubChem CID 177029401) has the molecular formula C31H41FN2O3 and a molecular weight of 508.68 g/mol. Its IUPAC name is 2-[3-fluoro-2-(1-methylcyclopropyl)phenyl]-4-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]cyclobutyl]butanoic acid.

Molecular Properties

• Compound Name: 2-[3-fluoro-2-(1-methylcyclopropyl)phenyl]-4-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]cyclobutyl]butanoic acid
• PubChem CID: 177029401
• Molecular Formula: C31H41FN2O3
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.31
• IUPAC Name: 2-[3-fluoro-2-(1-methylcyclopropyl)phenyl]-4-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]cyclobutyl]butanoic acid
• SMILES: CC1(c2c(F)cccc2C(CCC2CC(OCCCCCc3ccc4c(n3)NCCC4)C2)C(=O)O)CC1
• InChI: InChI=1S/C31H41FN2O3/c1-31(15-16-31)28-25(9-5-10-27(28)32)26(30(35)36)14-11-21-19-24(20-21)37-18-4-2-3-8-23-13-12-22-7-6-17-33-29(22)34-23/h5,9-10,12-13,21,24,26H,2-4,6-8,11,14-20H2,1H3,(H,33,34)(H,35,36)
• InChIKey: CONBLOUDZROTRR-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-2-(1-methylcyclopropyl)phenyl]-4-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]cyclobutyl]butanoic acid?

The IUPAC name of 2-[3-fluoro-2-(1-methylcyclopropyl)phenyl]-4-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]cyclobutyl]butanoic acid (CID 177029401) is 2-[3-fluoro-2-(1-methylcyclopropyl)phenyl]-4-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]cyclobutyl]butanoic acid.

What is the SMILES notation for 2-[3-fluoro-2-(1-methylcyclopropyl)phenyl]-4-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]cyclobutyl]butanoic acid?

The canonical SMILES for 2-[3-fluoro-2-(1-methylcyclopropyl)phenyl]-4-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]cyclobutyl]butanoic acid is CC1(c2c(F)cccc2C(CCC2CC(OCCCCCc3ccc4c(n3)NCCC4)C2)C(=O)O)CC1.

What is the InChIKey of 2-[3-fluoro-2-(1-methylcyclopropyl)phenyl]-4-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]cyclobutyl]butanoic acid?

The InChIKey is CONBLOUDZROTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN2O3/c1-31(15-16-31)28-25(9-5-10-27(28)32)26(30(35)36)14-11-21-19-24(20-21)37-18-4-2-3-8-23-13-12-22-7-6-17-33-29(22)34-23/h5,9-10,12-13,21,24,26H,2-4,6-8,11,14-20H2,1H3,(H,33,34)(H,35,36).

What are the key properties of 2-[3-fluoro-2-(1-methylcyclopropyl)phenyl]-4-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]cyclobutyl]butanoic acid?

2-[3-fluoro-2-(1-methylcyclopropyl)phenyl]-4-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]cyclobutyl]butanoic acid has a molecular weight of 508.68 g/mol, XLogP of 6.79, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-2-(1-methylcyclopropyl)phenyl]-4-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]cyclobutyl]butanoic acid is sourced from PubChem (CID 177029401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).