3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid

C25H35F2N2O3PS — CID 90218643

IUPAC3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccc(F)cc3)CCCCC2)cn1
InChIInChI=1S/C25H35F2N2O3PS/c26-21-9-7-20(8-10-21)25(11-2-1-3-12-25)13-4-5-16-34-24-19-29-22(17-23(24)27)18-28-14-6-15-33(30,31)32/h7-10,17,19,28H,1-6,11-16,18H2,(H2,30,31,32)
InChIKeyUYWKRVVHCHVYAW-UHFFFAOYSA-N
MW512.60 g/mol
LogP6.18
Rot. Bonds13

About 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid

3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (PubChem CID 90218643) has the molecular formula C25H35F2N2O3PS and a molecular weight of 512.60 g/mol. Its IUPAC name is 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
PubChem CID90218643
Molecular FormulaC25H35F2N2O3PS
Molecular Weight512.60 g/mol
Exact Mass512.21
IUPAC Name3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccc(F)cc3)CCCCC2)cn1
InChIInChI=1S/C25H35F2N2O3PS/c26-21-9-7-20(8-10-21)25(11-2-1-3-12-25)13-4-5-16-34-24-19-29-22(17-23(24)27)18-28-14-6-15-33(30,31)32/h7-10,17,19,28H,1-6,11-16,18H2,(H2,30,31,32)
InChIKeyUYWKRVVHCHVYAW-UHFFFAOYSA-N
XLogP6.18
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 56.18
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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Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (CID 90218643) is 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccc(F)cc3)CCCCC2)cn1.
What is the InChIKey of 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The InChIKey is UYWKRVVHCHVYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2N2O3PS/c26-21-9-7-20(8-10-21)25(11-2-1-3-12-25)13-4-5-16-34-24-19-29-22(17-23(24)27)18-28-14-6-15-33(30,31)32/h7-10,17,19,28H,1-6,11-16,18H2,(H2,30,31,32).
What are the key properties of 3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid has a molecular weight of 512.60 g/mol, XLogP of 6.18, 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-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).