3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid

C24H33F2N2O3PS — CID 90218503

About 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid

3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (PubChem CID 90218503) has the molecular formula C24H33F2N2O3PS and a molecular weight of 498.58 g/mol. Its IUPAC name is 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.

Molecular Properties

• Compound Name: 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
• PubChem CID: 90218503
• Molecular Formula: C24H33F2N2O3PS
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.19
• IUPAC Name: 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
• SMILES: O=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccc(F)cc3)CCCC2)cn1
• InChI: InChI=1S/C24H33F2N2O3PS/c25-20-8-6-19(7-9-20)24(10-1-2-11-24)12-3-4-15-33-23-18-28-21(16-22(23)26)17-27-13-5-14-32(29,30)31/h6-9,16,18,27H,1-5,10-15,17H2,(H2,29,30,31)
• InChIKey: BOVKDKAJSJNYIE-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 82.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.79
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-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?

The IUPAC name of 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (CID 90218503) is 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.

What is the SMILES notation for 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?

The canonical SMILES for 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccc(F)cc3)CCCC2)cn1.

What is the InChIKey of 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?

The InChIKey is BOVKDKAJSJNYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N2O3PS/c25-20-8-6-19(7-9-20)24(10-1-2-11-24)12-3-4-15-33-23-18-28-21(16-22(23)26)17-27-13-5-14-32(29,30)31/h6-9,16,18,27H,1-5,10-15,17H2,(H2,29,30,31).

What are the key properties of 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?

3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid has a molecular weight of 498.58 g/mol, XLogP of 5.79, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).