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

C22H28F2N4O2 — CID 69369540

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

5,5-difluoro-3-(5-methylpyrazin-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 69369540) has the molecular formula C22H28F2N4O2 and a molecular weight of 418.49 g/mol. Its IUPAC name is 5,5-difluoro-3-(5-methylpyrazin-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

• Compound Name: 5,5-difluoro-3-(5-methylpyrazin-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
• PubChem CID: 69369540
• Molecular Formula: C22H28F2N4O2
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.22
• IUPAC Name: 5,5-difluoro-3-(5-methylpyrazin-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
• SMILES: Cc1cnc(C(CC(=O)O)CC(F)(F)CCCCc2ccc3c(n2)NCCC3)cn1
• InChI: InChI=1S/C22H28F2N4O2/c1-15-13-27-19(14-26-15)17(11-20(29)30)12-22(23,24)9-3-2-6-18-8-7-16-5-4-10-25-21(16)28-18/h7-8,13-14,17H,2-6,9-12H2,1H3,(H,25,28)(H,29,30)
• InChIKey: UQXINDPAJDBTDU-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 88.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	4.53
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 5,5-difluoro-3-(5-methylpyrazin-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The IUPAC name of 5,5-difluoro-3-(5-methylpyrazin-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 69369540) is 5,5-difluoro-3-(5-methylpyrazin-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

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

The canonical SMILES for 5,5-difluoro-3-(5-methylpyrazin-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is Cc1cnc(C(CC(=O)O)CC(F)(F)CCCCc2ccc3c(n2)NCCC3)cn1.

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

The InChIKey is UQXINDPAJDBTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O2/c1-15-13-27-19(14-26-15)17(11-20(29)30)12-22(23,24)9-3-2-6-18-8-7-16-5-4-10-25-21(16)28-18/h7-8,13-14,17H,2-6,9-12H2,1H3,(H,25,28)(H,29,30).

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

5,5-difluoro-3-(5-methylpyrazin-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 418.49 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-difluoro-3-(5-methylpyrazin-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 69369540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).