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

C22H29F2N2O4PS — CID 90218418

IUPAC3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccccc3F)COC2)cn1
InChIInChI=1S/C22H29F2N2O4PS/c23-19-7-2-1-6-18(19)22(15-30-16-22)8-3-4-11-32-21-14-26-17(12-20(21)24)13-25-9-5-10-31(27,28)29/h1-2,6-7,12,14,25H,3-5,8-11,13,15-16H2,(H2,27,28,29)
InChIKeyLTQJNIXCQDYZOU-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.25
Rot. Bonds13

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

3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (PubChem CID 90218418) has the molecular formula C22H29F2N2O4PS and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
PubChem CID90218418
Molecular FormulaC22H29F2N2O4PS
Molecular Weight486.52 g/mol
Exact Mass486.16
IUPAC Name3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccccc3F)COC2)cn1
InChIInChI=1S/C22H29F2N2O4PS/c23-19-7-2-1-6-18(19)22(15-30-16-22)8-3-4-11-32-21-14-26-17(12-20(21)24)13-25-9-5-10-31(27,28)29/h1-2,6-7,12,14,25H,3-5,8-11,13,15-16H2,(H2,27,28,29)
InChIKeyLTQJNIXCQDYZOU-UHFFFAOYSA-N
XLogP4.25
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[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-[[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
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
3-[[4-Fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218503
3-[[4-Fluoro-5-(5-methyl-5-phenylhexyl)sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218504
3-[[4-Fluoro-5-[4-(1-phenylcyclopentyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218587
3-[[5-[4-[1-(2-Fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218606
3-[[5-[4-[3-(4-Fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218634

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (CID 90218418) is 3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccccc3F)COC2)cn1.
What is the InChIKey of 3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The InChIKey is LTQJNIXCQDYZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N2O4PS/c23-19-7-2-1-6-18(19)22(15-30-16-22)8-3-4-11-32-21-14-26-17(12-20(21)24)13-25-9-5-10-31(27,28)29/h1-2,6-7,12,14,25H,3-5,8-11,13,15-16H2,(H2,27,28,29).
What are the key properties of 3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid has a molecular weight of 486.52 g/mol, XLogP of 4.25, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).