3-[[4-fluoro-5-(5-phenylpentylsulfanyl)-2-pyridinyl]methylamino]propylphosphonic acid

C20H28FN2O3PS — CID 90218351

IUPAC3-[[4-fluoro-5-(5-phenylpentylsulfanyl)-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(SCCCCCc2ccccc2)cn1
InChIInChI=1S/C20H28FN2O3PS/c21-19-14-18(15-22-11-7-12-27(24,25)26)23-16-20(19)28-13-6-2-5-10-17-8-3-1-4-9-17/h1,3-4,8-9,14,16,22H,2,5-7,10-13,15H2,(H2,24,25,26)
InChIKeyOXMRTEALRRIDOP-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.38
Rot. Bonds13

About 3-[[4-fluoro-5-(5-phenylpentylsulfanyl)-2-pyridinyl]methylamino]propylphosphonic acid

3-[[4-fluoro-5-(5-phenylpentylsulfanyl)-2-pyridinyl]methylamino]propylphosphonic acid (PubChem CID 90218351) has the molecular formula C20H28FN2O3PS and a molecular weight of 426.49 g/mol. Its IUPAC name is 3-[[4-fluoro-5-(5-phenylpentylsulfanyl)-2-pyridinyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-fluoro-5-(5-phenylpentylsulfanyl)-2-pyridinyl]methylamino]propylphosphonic acid
PubChem CID90218351
Molecular FormulaC20H28FN2O3PS
Molecular Weight426.49 g/mol
Exact Mass426.15
IUPAC Name3-[[4-fluoro-5-(5-phenylpentylsulfanyl)-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(SCCCCCc2ccccc2)cn1
InChIInChI=1S/C20H28FN2O3PS/c21-19-14-18(15-22-11-7-12-27(24,25)26)23-16-20(19)28-13-6-2-5-10-17-8-3-1-4-9-17/h1,3-4,8-9,14,16,22H,2,5-7,10-13,15H2,(H2,24,25,26)
InChIKeyOXMRTEALRRIDOP-UHFFFAOYSA-N
XLogP4.38
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.38
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

2-[2-(4-Fluoro-phenylsulfanyl)-ethyl]-pyridinium
CID 16682387
N-(5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-N',N'-diethylethane-1,2-diamine
CID 13469325
4-[(2-Fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide
CID 3003011
4-[(3-Fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide
CID 3003012
4-[(4-Fluorophenyl)methylsulfanyl]pyridine-2-carbothioamide
CID 3003013
4-[(3,4-Difluorophenyl)methylsulfanyl]pyridine-2-carbothioamide
CID 3003022
1-(4-Fluorophenyl)-4-pyridin-4-ylsulfanylbutan-1-amine
CID 15181337
3-[[6-(5-Fluorothiophen-2-yl)-5-(4-hexylphenyl)-2-pyridinyl]methylamino]propylphosphonic acid
CID 54670656
(4R)-4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]heptan-1-amine
CID 70894699
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-5-(5-phenylpentylsulfanyl)-2-pyridinyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-fluoro-5-(5-phenylpentylsulfanyl)-2-pyridinyl]methylamino]propylphosphonic acid (CID 90218351) is 3-[[4-fluoro-5-(5-phenylpentylsulfanyl)-2-pyridinyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-fluoro-5-(5-phenylpentylsulfanyl)-2-pyridinyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-fluoro-5-(5-phenylpentylsulfanyl)-2-pyridinyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(F)c(SCCCCCc2ccccc2)cn1.
What is the InChIKey of 3-[[4-fluoro-5-(5-phenylpentylsulfanyl)-2-pyridinyl]methylamino]propylphosphonic acid?
The InChIKey is OXMRTEALRRIDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN2O3PS/c21-19-14-18(15-22-11-7-12-27(24,25)26)23-16-20(19)28-13-6-2-5-10-17-8-3-1-4-9-17/h1,3-4,8-9,14,16,22H,2,5-7,10-13,15H2,(H2,24,25,26).
What are the key properties of 3-[[4-fluoro-5-(5-phenylpentylsulfanyl)-2-pyridinyl]methylamino]propylphosphonic acid?
3-[[4-fluoro-5-(5-phenylpentylsulfanyl)-2-pyridinyl]methylamino]propylphosphonic acid has a molecular weight of 426.49 g/mol, XLogP of 4.38, 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-(5-phenylpentylsulfanyl)-2-pyridinyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).