3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid

C22H31F2N2O3PS — CID 90218449

IUPAC3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid
SMILESCC(C)(CCCCSc1cnc(CNCCCP(=O)(O)O)cc1F)c1ccc(F)cc1
InChIInChI=1S/C22H31F2N2O3PS/c1-22(2,17-6-8-18(23)9-7-17)10-3-4-13-31-21-16-26-19(14-20(21)24)15-25-11-5-12-30(27,28)29/h6-9,14,16,25H,3-5,10-13,15H2,1-2H3,(H2,27,28,29)
InChIKeyYEVSUTRVRNOONX-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.26
Rot. Bonds13

About 3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid

3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid (PubChem CID 90218449) has the molecular formula C22H31F2N2O3PS and a molecular weight of 472.54 g/mol. Its IUPAC name is 3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid
PubChem CID90218449
Molecular FormulaC22H31F2N2O3PS
Molecular Weight472.54 g/mol
Exact Mass472.18
IUPAC Name3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid
SMILESCC(C)(CCCCSc1cnc(CNCCCP(=O)(O)O)cc1F)c1ccc(F)cc1
InChIInChI=1S/C22H31F2N2O3PS/c1-22(2,17-6-8-18(23)9-7-17)10-3-4-13-31-21-16-26-19(14-20(21)24)15-25-11-5-12-30(27,28)29/h6-9,14,16,25H,3-5,10-13,15H2,1-2H3,(H2,27,28,29)
InChIKeyYEVSUTRVRNOONX-UHFFFAOYSA-N
XLogP5.26
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.26
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

(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
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
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
3-[[4-Fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218498

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid (CID 90218449) is 3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid is CC(C)(CCCCSc1cnc(CNCCCP(=O)(O)O)cc1F)c1ccc(F)cc1.
What is the InChIKey of 3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid?
The InChIKey is YEVSUTRVRNOONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N2O3PS/c1-22(2,17-6-8-18(23)9-7-17)10-3-4-13-31-21-16-26-19(14-20(21)24)15-25-11-5-12-30(27,28)29/h6-9,14,16,25H,3-5,10-13,15H2,1-2H3,(H2,27,28,29).
What are the key properties of 3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid?
3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid has a molecular weight of 472.54 g/mol, XLogP of 5.26, 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-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).