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

C24H33F2N2O3PS — CID 90218448

IUPAC3-[[4-fluoro-5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccccc3F)CCCC2)cn1
InChIInChI=1S/C24H33F2N2O3PS/c25-21-9-2-1-8-20(21)24(10-3-4-11-24)12-5-6-15-33-23-18-28-19(16-22(23)26)17-27-13-7-14-32(29,30)31/h1-2,8-9,16,18,27H,3-7,10-15,17H2,(H2,29,30,31)
InChIKeyNZQZCGNOXYDOOY-UHFFFAOYSA-N
MW498.58 g/mol
LogP5.79
Rot. Bonds13

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

3-[[4-fluoro-5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (PubChem CID 90218448) has the molecular formula C24H33F2N2O3PS and a molecular weight of 498.58 g/mol. Its IUPAC name is 3-[[4-fluoro-5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-fluoro-5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
PubChem CID90218448
Molecular FormulaC24H33F2N2O3PS
Molecular Weight498.58 g/mol
Exact Mass498.19
IUPAC Name3-[[4-fluoro-5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccccc3F)CCCC2)cn1
InChIInChI=1S/C24H33F2N2O3PS/c25-21-9-2-1-8-20(21)24(10-3-4-11-24)12-5-6-15-33-23-18-28-19(16-22(23)26)17-27-13-7-14-32(29,30)31/h1-2,8-9,16,18,27H,3-7,10-15,17H2,(H2,29,30,31)
InChIKeyNZQZCGNOXYDOOY-UHFFFAOYSA-N
XLogP5.79
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-fluoro-5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (CID 90218448) is 3-[[4-fluoro-5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-fluoro-5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-fluoro-5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccccc3F)CCCC2)cn1.
What is the InChIKey of 3-[[4-fluoro-5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The InChIKey is NZQZCGNOXYDOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N2O3PS/c25-21-9-2-1-8-20(21)24(10-3-4-11-24)12-5-6-15-33-23-18-28-19(16-22(23)26)17-27-13-7-14-32(29,30)31/h1-2,8-9,16,18,27H,3-7,10-15,17H2,(H2,29,30,31).
What are the key properties of 3-[[4-fluoro-5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
3-[[4-fluoro-5-[4-[1-(2-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-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).