3-[[5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid

C20H28FN2O3PS — CID 90218745

IUPAC3-[[5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCCc2ccc(F)cc2)cn1
InChIInChI=1S/C20H28FN2O3PS/c21-18-8-6-17(7-9-18)5-2-1-3-14-28-20-11-10-19(23-16-20)15-22-12-4-13-27(24,25)26/h6-11,16,22H,1-5,12-15H2,(H2,24,25,26)
InChIKeyNJHMWWMQAWCNJO-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.38
Rot. Bonds13

About 3-[[5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid

3-[[5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (PubChem CID 90218745) has the molecular formula C20H28FN2O3PS and a molecular weight of 426.49 g/mol. Its IUPAC name is 3-[[5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
PubChem CID90218745
Molecular FormulaC20H28FN2O3PS
Molecular Weight426.49 g/mol
Exact Mass426.15
IUPAC Name3-[[5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCCc2ccc(F)cc2)cn1
InChIInChI=1S/C20H28FN2O3PS/c21-18-8-6-17(7-9-18)5-2-1-3-14-28-20-11-10-19(23-16-20)15-22-12-4-13-27(24,25)26/h6-11,16,22H,1-5,12-15H2,(H2,24,25,26)
InChIKeyNJHMWWMQAWCNJO-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
{(3S,4R)-4-[(4-fluoro-3-methylphenyl)sulfonyl]-1,1-dioxidotetrahydro-3-thienyl}(pyridin-2-ylmethyl)amine
CID 20897983
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
(2R)-N-[[6-(3-ethylsulfanylphenyl)-3-fluoro-2-pyridinyl]methyl]-3-methylbutan-2-amine
CID 68328088
(2R)-N-[[6-(2-ethylsulfanylphenyl)-3-fluoro-2-pyridinyl]methyl]-3-methylbutan-2-amine
CID 68328780
(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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (CID 90218745) is 3-[[5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(SCCCCCc2ccc(F)cc2)cn1.
What is the InChIKey of 3-[[5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The InChIKey is NJHMWWMQAWCNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN2O3PS/c21-18-8-6-17(7-9-18)5-2-1-3-14-28-20-11-10-19(23-16-20)15-22-12-4-13-27(24,25)26/h6-11,16,22H,1-5,12-15H2,(H2,24,25,26).
What are the key properties of 3-[[5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
3-[[5-[5-(4-fluorophenyl)pentylsulfanyl]-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-[[5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).