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

C26H34F2N4O3 — CID 69371869

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

9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-ethoxypyrimidin-5-yl)-5,5-difluorononanoic acid (PubChem CID 69371869) has the molecular formula C26H34F2N4O3 and a molecular weight of 488.58 g/mol. Its IUPAC name is 9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-ethoxypyrimidin-5-yl)-5,5-difluorononanoic acid.

Molecular Properties

• Compound Name: 9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-ethoxypyrimidin-5-yl)-5,5-difluorononanoic acid
• PubChem CID: 69371869
• Molecular Formula: C26H34F2N4O3
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.26
• IUPAC Name: 9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-ethoxypyrimidin-5-yl)-5,5-difluorononanoic acid
• SMILES: CCOc1ncc(C(CC(=O)O)CC(F)(F)CCCCc2nc3c(cc2C2CC2)CCCN3)cn1
• InChI: InChI=1S/C26H34F2N4O3/c1-2-35-25-30-15-20(16-31-25)19(13-23(33)34)14-26(27,28)10-4-3-7-22-21(17-8-9-17)12-18-6-5-11-29-24(18)32-22/h12,15-17,19H,2-11,13-14H2,1H3,(H,29,32)(H,33,34)
• InChIKey: KGNYBJITJDELTM-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 97.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	5.50
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 9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-ethoxypyrimidin-5-yl)-5,5-difluorononanoic acid?

The IUPAC name of 9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-ethoxypyrimidin-5-yl)-5,5-difluorononanoic acid (CID 69371869) is 9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-ethoxypyrimidin-5-yl)-5,5-difluorononanoic acid.

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

The canonical SMILES for 9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-ethoxypyrimidin-5-yl)-5,5-difluorononanoic acid is CCOc1ncc(C(CC(=O)O)CC(F)(F)CCCCc2nc3c(cc2C2CC2)CCCN3)cn1.

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

The InChIKey is KGNYBJITJDELTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N4O3/c1-2-35-25-30-15-20(16-31-25)19(13-23(33)34)14-26(27,28)10-4-3-7-22-21(17-8-9-17)12-18-6-5-11-29-24(18)32-22/h12,15-17,19H,2-11,13-14H2,1H3,(H,29,32)(H,33,34).

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

9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-ethoxypyrimidin-5-yl)-5,5-difluorononanoic acid has a molecular weight of 488.58 g/mol, XLogP of 5.50, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-ethoxypyrimidin-5-yl)-5,5-difluorononanoic acid is sourced from PubChem (CID 69371869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).