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

C25H36FN2O3PS — CID 90218498

IUPAC3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccccc3)CCCCC2)cn1
InChIInChI=1S/C25H36FN2O3PS/c26-23-18-22(19-27-15-9-16-32(29,30)31)28-20-24(23)33-17-8-7-14-25(12-5-2-6-13-25)21-10-3-1-4-11-21/h1,3-4,10-11,18,20,27H,2,5-9,12-17,19H2,(H2,29,30,31)
InChIKeyODIXJLHHELABGP-UHFFFAOYSA-N
MW494.61 g/mol
LogP6.04
Rot. Bonds13

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

3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (PubChem CID 90218498) has the molecular formula C25H36FN2O3PS and a molecular weight of 494.61 g/mol. Its IUPAC name is 3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
PubChem CID90218498
Molecular FormulaC25H36FN2O3PS
Molecular Weight494.61 g/mol
Exact Mass494.22
IUPAC Name3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccccc3)CCCCC2)cn1
InChIInChI=1S/C25H36FN2O3PS/c26-23-18-22(19-27-15-9-16-32(29,30)31)28-20-24(23)33-17-8-7-14-25(12-5-2-6-13-25)21-10-3-1-4-11-21/h1,3-4,10-11,18,20,27H,2,5-9,12-17,19H2,(H2,29,30,31)
InChIKeyODIXJLHHELABGP-UHFFFAOYSA-N
XLogP6.04
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 56.04
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'}

Analyze 3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid with MolForge

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Related Compounds

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
3-[[4-Fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218449
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-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218503

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (CID 90218498) is 3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccccc3)CCCCC2)cn1.
What is the InChIKey of 3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The InChIKey is ODIXJLHHELABGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN2O3PS/c26-23-18-22(19-27-15-9-16-32(29,30)31)28-20-24(23)33-17-8-7-14-25(12-5-2-6-13-25)21-10-3-1-4-11-21/h1,3-4,10-11,18,20,27H,2,5-9,12-17,19H2,(H2,29,30,31).
What are the key properties of 3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid has a molecular weight of 494.61 g/mol, XLogP of 6.04, 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-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).