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

C24H34FN2O3PS — CID 90218651

IUPAC3-[[5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3F)CCCC2)cn1
InChIInChI=1S/C24H34FN2O3PS/c25-23-9-2-1-8-22(23)24(12-3-4-13-24)14-5-6-17-32-21-11-10-20(27-19-21)18-26-15-7-16-31(28,29)30/h1-2,8-11,19,26H,3-7,12-18H2,(H2,28,29,30)
InChIKeyCIHOPFPEVYRDLQ-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.65
Rot. Bonds13

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

3-[[5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (PubChem CID 90218651) has the molecular formula C24H34FN2O3PS and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-[[5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
PubChem CID90218651
Molecular FormulaC24H34FN2O3PS
Molecular Weight480.59 g/mol
Exact Mass480.20
IUPAC Name3-[[5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3F)CCCC2)cn1
InChIInChI=1S/C24H34FN2O3PS/c25-23-9-2-1-8-22(23)24(12-3-4-13-24)14-5-6-17-32-21-11-10-20(27-19-21)18-26-15-7-16-31(28,29)30/h1-2,8-11,19,26H,3-7,12-18H2,(H2,28,29,30)
InChIKeyCIHOPFPEVYRDLQ-UHFFFAOYSA-N
XLogP5.65
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.65
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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Related Compounds

3-[[6-(5-Fluorothiophen-2-yl)-5-(4-hexylphenyl)-2-pyridinyl]methylamino]propylphosphonic acid
CID 54670656
3-[[4-Fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propylphosphonic acid
CID 78322668
3-[[4-Fluoro-5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 78322975
3-[[5-[6-(4-Fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 78322976
3-[[5-[4-[3-(2-Fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218334
3-[[4-Fluoro-5-(5-phenylpentylsulfanyl)-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218351
3-[[4-Fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218418
3-[[5-[4-[1-(4-Fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218425
3-[[4-Fluoro-5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218448
3-[[4-Fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218449
Bis[3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium
CID 90218450
3-[[4-Fluoro-5-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218469

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (CID 90218651) is 3-[[5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3F)CCCC2)cn1.
What is the InChIKey of 3-[[5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The InChIKey is CIHOPFPEVYRDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN2O3PS/c25-23-9-2-1-8-22(23)24(12-3-4-13-24)14-5-6-17-32-21-11-10-20(27-19-21)18-26-15-7-16-31(28,29)30/h1-2,8-11,19,26H,3-7,12-18H2,(H2,28,29,30).
What are the key properties of 3-[[5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
3-[[5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid has a molecular weight of 480.59 g/mol, XLogP of 5.65, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).