3-[[5-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid

C22H32FN2O3PS — CID 90218645

About 3-[[5-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid

3-[[5-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid (PubChem CID 90218645) has the molecular formula C22H32FN2O3PS and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-[[5-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid.

Molecular Properties

• Compound Name: 3-[[5-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid
• PubChem CID: 90218645
• Molecular Formula: C22H32FN2O3PS
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.19
• IUPAC Name: 3-[[5-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid
• SMILES: CC(C)(CCCCSc1ccc(CNCCCP(=O)(O)O)nc1)c1ccccc1F
• InChI: InChI=1S/C22H32FN2O3PS/c1-22(2,20-8-3-4-9-21(20)23)12-5-6-15-30-19-11-10-18(25-17-19)16-24-13-7-14-29(26,27)28/h3-4,8-11,17,24H,5-7,12-16H2,1-2H3,(H2,26,27,28)
• InChIKey: HWGHOZPFYWWJJQ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 82.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid?

The IUPAC name of 3-[[5-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid (CID 90218645) is 3-[[5-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid.

What is the SMILES notation for 3-[[5-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid?

The canonical SMILES for 3-[[5-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid is CC(C)(CCCCSc1ccc(CNCCCP(=O)(O)O)nc1)c1ccccc1F.

What is the InChIKey of 3-[[5-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid?

The InChIKey is HWGHOZPFYWWJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN2O3PS/c1-22(2,20-8-3-4-9-21(20)23)12-5-6-15-30-19-11-10-18(25-17-19)16-24-13-7-14-29(26,27)28/h3-4,8-11,17,24H,5-7,12-16H2,1-2H3,(H2,26,27,28).

What are the key properties of 3-[[5-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid?

3-[[5-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid has a molecular weight of 454.55 g/mol, XLogP of 5.12, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).