3-(2-ethoxypyrimidin-5-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C23H30F2N4O3 — CID 69370619

About 3-(2-ethoxypyrimidin-5-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

3-(2-ethoxypyrimidin-5-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 69370619) has the molecular formula C23H30F2N4O3 and a molecular weight of 448.51 g/mol. Its IUPAC name is 3-(2-ethoxypyrimidin-5-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

• Compound Name: 3-(2-ethoxypyrimidin-5-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
• PubChem CID: 69370619
• Molecular Formula: C23H30F2N4O3
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.23
• IUPAC Name: 3-(2-ethoxypyrimidin-5-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
• SMILES: CCOc1ncc(C(CC(=O)O)CC(F)(F)CCCCc2ccc3c(n2)NCCC3)cn1
• InChI: InChI=1S/C23H30F2N4O3/c1-2-32-22-27-14-18(15-28-22)17(12-20(30)31)13-23(24,25)10-4-3-7-19-9-8-16-6-5-11-26-21(16)29-19/h8-9,14-15,17H,2-7,10-13H2,1H3,(H,26,29)(H,30,31)
• InChIKey: XHWWIPBJNKXZGB-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 97.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	4.63
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 3-(2-ethoxypyrimidin-5-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The IUPAC name of 3-(2-ethoxypyrimidin-5-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 69370619) is 3-(2-ethoxypyrimidin-5-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

What is the SMILES notation for 3-(2-ethoxypyrimidin-5-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The canonical SMILES for 3-(2-ethoxypyrimidin-5-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is CCOc1ncc(C(CC(=O)O)CC(F)(F)CCCCc2ccc3c(n2)NCCC3)cn1.

What is the InChIKey of 3-(2-ethoxypyrimidin-5-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The InChIKey is XHWWIPBJNKXZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O3/c1-2-32-22-27-14-18(15-28-22)17(12-20(30)31)13-23(24,25)10-4-3-7-19-9-8-16-6-5-11-26-21(16)29-19/h8-9,14-15,17H,2-7,10-13H2,1H3,(H,26,29)(H,30,31).

What are the key properties of 3-(2-ethoxypyrimidin-5-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

3-(2-ethoxypyrimidin-5-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 448.51 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethoxypyrimidin-5-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 69370619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).