3-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid

C20H21F2NO3S — CID 74222446

IUPAC3-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2cccc(SC3CCCC3)n2)c(F)c1
InChIInChI=1S/C20H21F2NO3S/c21-16-10-13(8-9-19(24)25)11-17(22)20(16)26-12-14-4-3-7-18(23-14)27-15-5-1-2-6-15/h3-4,7,10-11,15H,1-2,5-6,8-9,12H2,(H,24,25)
InChIKeyLMIKFLIYEUUROU-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.99
Rot. Bonds8

About 3-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid

3-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid (PubChem CID 74222446) has the molecular formula C20H21F2NO3S and a molecular weight of 393.46 g/mol. Its IUPAC name is 3-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid
PubChem CID74222446
Molecular FormulaC20H21F2NO3S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name3-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2cccc(SC3CCCC3)n2)c(F)c1
InChIInChI=1S/C20H21F2NO3S/c21-16-10-13(8-9-19(24)25)11-17(22)20(16)26-12-14-4-3-7-18(23-14)27-15-5-1-2-6-15/h3-4,7,10-11,15H,1-2,5-6,8-9,12H2,(H,24,25)
InChIKeyLMIKFLIYEUUROU-UHFFFAOYSA-N
XLogP4.99
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid (CID 74222446) is 3-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid is O=C(O)CCc1cc(F)c(OCc2cccc(SC3CCCC3)n2)c(F)c1.
What is the InChIKey of 3-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid?
The InChIKey is LMIKFLIYEUUROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3S/c21-16-10-13(8-9-19(24)25)11-17(22)20(16)26-12-14-4-3-7-18(23-14)27-15-5-1-2-6-15/h3-4,7,10-11,15H,1-2,5-6,8-9,12H2,(H,24,25).
What are the key properties of 3-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid?
3-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid has a molecular weight of 393.46 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-cyclopentylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 74222446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).