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

C22H30FN2O4PS — CID 90218634

IUPAC3-[[5-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)COC2)cn1
InChIInChI=1S/C22H30FN2O4PS/c23-19-6-4-18(5-7-19)22(16-29-17-22)10-1-2-13-31-21-9-8-20(25-15-21)14-24-11-3-12-30(26,27)28/h4-9,15,24H,1-3,10-14,16-17H2,(H2,26,27,28)
InChIKeyZXWADVRHEPFEDO-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.11
Rot. Bonds13

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

3-[[5-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (PubChem CID 90218634) has the molecular formula C22H30FN2O4PS and a molecular weight of 468.53 g/mol. Its IUPAC name is 3-[[5-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[5-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
PubChem CID90218634
Molecular FormulaC22H30FN2O4PS
Molecular Weight468.53 g/mol
Exact Mass468.16
IUPAC Name3-[[5-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)COC2)cn1
InChIInChI=1S/C22H30FN2O4PS/c23-19-6-4-18(5-7-19)22(16-29-17-22)10-1-2-13-31-21-9-8-20(25-15-21)14-24-11-3-12-30(26,27)28/h4-9,15,24H,1-3,10-14,16-17H2,(H2,26,27,28)
InChIKeyZXWADVRHEPFEDO-UHFFFAOYSA-N
XLogP4.11
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[5-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (CID 90218634) is 3-[[5-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[5-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[5-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)COC2)cn1.
What is the InChIKey of 3-[[5-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The InChIKey is ZXWADVRHEPFEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN2O4PS/c23-19-6-4-18(5-7-19)22(16-29-17-22)10-1-2-13-31-21-9-8-20(25-15-21)14-24-11-3-12-30(26,27)28/h4-9,15,24H,1-3,10-14,16-17H2,(H2,26,27,28).
What are the key properties of 3-[[5-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
3-[[5-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid has a molecular weight of 468.53 g/mol, XLogP of 4.11, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).