3-[[6-(5-fluorothiophen-2-yl)-5-(4-hexylphenyl)-2-pyridinyl]methylamino]propylphosphonic acid

C25H32FN2O3PS — CID 54670656

IUPAC3-[[6-(5-fluorothiophen-2-yl)-5-(4-hexylphenyl)-2-pyridinyl]methylamino]propylphosphonic acid
SMILESCCCCCCc1ccc(-c2ccc(CNCCCP(=O)(O)O)nc2-c2ccc(F)s2)cc1
InChIInChI=1S/C25H32FN2O3PS/c1-2-3-4-5-7-19-8-10-20(11-9-19)22-13-12-21(18-27-16-6-17-32(29,30)31)28-25(22)23-14-15-24(26)33-23/h8-15,27H,2-7,16-18H2,1H3,(H2,29,30,31)
InChIKeyMJGHHOJFTKCTAQ-UHFFFAOYSA-N
MW490.58 g/mol
LogP6.40
Rot. Bonds13

About 3-[[6-(5-fluorothiophen-2-yl)-5-(4-hexylphenyl)-2-pyridinyl]methylamino]propylphosphonic acid

3-[[6-(5-fluorothiophen-2-yl)-5-(4-hexylphenyl)-2-pyridinyl]methylamino]propylphosphonic acid (PubChem CID 54670656) has the molecular formula C25H32FN2O3PS and a molecular weight of 490.58 g/mol. Its IUPAC name is 3-[[6-(5-fluorothiophen-2-yl)-5-(4-hexylphenyl)-2-pyridinyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[6-(5-fluorothiophen-2-yl)-5-(4-hexylphenyl)-2-pyridinyl]methylamino]propylphosphonic acid
PubChem CID54670656
Molecular FormulaC25H32FN2O3PS
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC Name3-[[6-(5-fluorothiophen-2-yl)-5-(4-hexylphenyl)-2-pyridinyl]methylamino]propylphosphonic acid
SMILESCCCCCCc1ccc(-c2ccc(CNCCCP(=O)(O)O)nc2-c2ccc(F)s2)cc1
InChIInChI=1S/C25H32FN2O3PS/c1-2-3-4-5-7-19-8-10-20(11-9-19)22-13-12-21(18-27-16-6-17-32(29,30)31)28-25(22)23-14-15-24(26)33-23/h8-15,27H,2-7,16-18H2,1H3,(H2,29,30,31)
InChIKeyMJGHHOJFTKCTAQ-UHFFFAOYSA-N
XLogP6.40
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 56.40
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-[[6-(5-fluorothiophen-2-yl)-5-(4-hexylphenyl)-2-pyridinyl]methylamino]propylphosphonic acid with MolForge

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Related Compounds

(2R)-N-[[3-fluoro-6-(3-methylthiophen-2-yl)-2-pyridinyl]methyl]-3-methylbutan-2-amine
CID 68328186
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-[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-[5-(2-Fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218645
3-[[5-[4-[1-(2-Fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218651
3-[[5-[5-(4-Fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218668
3-[[5-[5-(4-Fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218745

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(5-fluorothiophen-2-yl)-5-(4-hexylphenyl)-2-pyridinyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[6-(5-fluorothiophen-2-yl)-5-(4-hexylphenyl)-2-pyridinyl]methylamino]propylphosphonic acid (CID 54670656) is 3-[[6-(5-fluorothiophen-2-yl)-5-(4-hexylphenyl)-2-pyridinyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[6-(5-fluorothiophen-2-yl)-5-(4-hexylphenyl)-2-pyridinyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[6-(5-fluorothiophen-2-yl)-5-(4-hexylphenyl)-2-pyridinyl]methylamino]propylphosphonic acid is CCCCCCc1ccc(-c2ccc(CNCCCP(=O)(O)O)nc2-c2ccc(F)s2)cc1.
What is the InChIKey of 3-[[6-(5-fluorothiophen-2-yl)-5-(4-hexylphenyl)-2-pyridinyl]methylamino]propylphosphonic acid?
The InChIKey is MJGHHOJFTKCTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN2O3PS/c1-2-3-4-5-7-19-8-10-20(11-9-19)22-13-12-21(18-27-16-6-17-32(29,30)31)28-25(22)23-14-15-24(26)33-23/h8-15,27H,2-7,16-18H2,1H3,(H2,29,30,31).
What are the key properties of 3-[[6-(5-fluorothiophen-2-yl)-5-(4-hexylphenyl)-2-pyridinyl]methylamino]propylphosphonic acid?
3-[[6-(5-fluorothiophen-2-yl)-5-(4-hexylphenyl)-2-pyridinyl]methylamino]propylphosphonic acid has a molecular weight of 490.58 g/mol, XLogP of 6.40, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(5-fluorothiophen-2-yl)-5-(4-hexylphenyl)-2-pyridinyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 54670656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).