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

C20H27F2N2O3PS — CID 90218748

IUPAC3-[[4-fluoro-5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(SCCCCCc2ccc(F)cc2)cn1
InChIInChI=1S/C20H27F2N2O3PS/c21-17-8-6-16(7-9-17)5-2-1-3-12-29-20-15-24-18(13-19(20)22)14-23-10-4-11-28(25,26)27/h6-9,13,15,23H,1-5,10-12,14H2,(H2,25,26,27)
InChIKeyAVHIVDNMWBIBLB-UHFFFAOYSA-N
MW444.48 g/mol
LogP4.52
Rot. Bonds13

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

3-[[4-fluoro-5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (PubChem CID 90218748) has the molecular formula C20H27F2N2O3PS and a molecular weight of 444.48 g/mol. Its IUPAC name is 3-[[4-fluoro-5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-fluoro-5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
PubChem CID90218748
Molecular FormulaC20H27F2N2O3PS
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC Name3-[[4-fluoro-5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(SCCCCCc2ccc(F)cc2)cn1
InChIInChI=1S/C20H27F2N2O3PS/c21-17-8-6-16(7-9-17)5-2-1-3-12-29-20-15-24-18(13-19(20)22)14-23-10-4-11-28(25,26)27/h6-9,13,15,23H,1-5,10-12,14H2,(H2,25,26,27)
InChIKeyAVHIVDNMWBIBLB-UHFFFAOYSA-N
XLogP4.52
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.52
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

3-[[3-chloro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 90218445
3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227500
3-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218511
3-[[5-chloro-2-fluoro-4-(6-phenylhexyl)phenyl]methylamino]propylphosphonic acid
CID 78322356
3-[[4-fluoro-5-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227495
3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218712
3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399571
bis[3-[[4-fluoro-5-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium
CID 90218583
3-[[5-[4-(1-phenylcyclopentyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218391
3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227932
1-fluoro-4-[5-[5-(4-fluorophenyl)pentylsulfanyl]pentyl]benzene
CID 164522960
3-[[3-(5-fluorothiophen-2-yl)-5-(5-phenylpentoxy)phenyl]methylamino]propylphosphonic acid
CID 53232998

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-fluoro-5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (CID 90218748) is 3-[[4-fluoro-5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-fluoro-5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-fluoro-5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(F)c(SCCCCCc2ccc(F)cc2)cn1.
What is the InChIKey of 3-[[4-fluoro-5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The InChIKey is AVHIVDNMWBIBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N2O3PS/c21-17-8-6-16(7-9-17)5-2-1-3-12-29-20-15-24-18(13-19(20)22)14-23-10-4-11-28(25,26)27/h6-9,13,15,23H,1-5,10-12,14H2,(H2,25,26,27).
What are the key properties of 3-[[4-fluoro-5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
3-[[4-fluoro-5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid has a molecular weight of 444.48 g/mol, XLogP of 4.52, 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)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).