5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid

C22H25F2NO2S — CID 121447415

IUPAC5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid
SMILESCC(C)(CCCC(=O)O)c1c(F)cc(-c2cccnc2SC2CCC2)cc1F
InChIInChI=1S/C22H25F2NO2S/c1-22(2,10-4-9-19(26)27)20-17(23)12-14(13-18(20)24)16-8-5-11-25-21(16)28-15-6-3-7-15/h5,8,11-13,15H,3-4,6-7,9-10H2,1-2H3,(H,26,27)
InChIKeyNWUPTOYGFNYHBV-UHFFFAOYSA-N
MW405.51 g/mol
LogP6.20
Rot. Bonds8

About 5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid

5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid (PubChem CID 121447415) has the molecular formula C22H25F2NO2S and a molecular weight of 405.51 g/mol. Its IUPAC name is 5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid
PubChem CID121447415
Molecular FormulaC22H25F2NO2S
Molecular Weight405.51 g/mol
Exact Mass405.16
IUPAC Name5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid
SMILESCC(C)(CCCC(=O)O)c1c(F)cc(-c2cccnc2SC2CCC2)cc1F
InChIInChI=1S/C22H25F2NO2S/c1-22(2,10-4-9-19(26)27)20-17(23)12-14(13-18(20)24)16-8-5-11-25-21(16)28-15-6-3-7-15/h5,8,11-13,15H,3-4,6-7,9-10H2,1-2H3,(H,26,27)
InChIKeyNWUPTOYGFNYHBV-UHFFFAOYSA-N
XLogP6.20
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid?
The IUPAC name of 5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid (CID 121447415) is 5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid.
What is the SMILES notation for 5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid?
The canonical SMILES for 5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid is CC(C)(CCCC(=O)O)c1c(F)cc(-c2cccnc2SC2CCC2)cc1F.
What is the InChIKey of 5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid?
The InChIKey is NWUPTOYGFNYHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO2S/c1-22(2,10-4-9-19(26)27)20-17(23)12-14(13-18(20)24)16-8-5-11-25-21(16)28-15-6-3-7-15/h5,8,11-13,15H,3-4,6-7,9-10H2,1-2H3,(H,26,27).
What are the key properties of 5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid?
5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid has a molecular weight of 405.51 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid is sourced from PubChem (CID 121447415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).