2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C29H40FN3O5 — CID 146417250

About 2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417250) has the molecular formula C29H40FN3O5 and a molecular weight of 529.65 g/mol. Its IUPAC name is 2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146417250
• Molecular Formula: C29H40FN3O5
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.30
• IUPAC Name: 2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: COc1cc(CCCCOC2CCN(C(C(=O)O)c3cc(F)ccc3COC(C)C)C2)nc2c1CCCN2
• InChI: InChI=1S/C29H40FN3O5/c1-19(2)38-18-20-9-10-21(30)15-25(20)27(29(34)35)33-13-11-23(17-33)37-14-5-4-7-22-16-26(36-3)24-8-6-12-31-28(24)32-22/h9-10,15-16,19,23,27H,4-8,11-14,17-18H2,1-3H3,(H,31,32)(H,34,35)
• InChIKey: UFXCVPXQYSUALU-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 93.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(propan-2-yloxymethyl)phenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417250) is 2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is COc1cc(CCCCOC2CCN(C(C(=O)O)c3cc(F)ccc3COC(C)C)C2)nc2c1CCCN2.

What is the InChIKey of 2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is UFXCVPXQYSUALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O5/c1-19(2)38-18-20-9-10-21(30)15-25(20)27(29(34)35)33-13-11-23(17-33)37-14-5-4-7-22-16-26(36-3)24-8-6-12-31-28(24)32-22/h9-10,15-16,19,23,27H,4-8,11-14,17-18H2,1-3H3,(H,31,32)(H,34,35).

What are the key properties of 2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 529.65 g/mol, XLogP of 4.75, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).