2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid

C21H22F2N2O2S — CID 121447233

IUPAC2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(c2c(F)cc(-c3cccnc3SC3CCCC3)cc2F)C1
InChIInChI=1S/C21H22F2N2O2S/c22-17-9-14(10-18(23)20(17)25-11-13(12-25)8-19(26)27)16-6-3-7-24-21(16)28-15-4-1-2-5-15/h3,6-7,9-10,13,15H,1-2,4-5,8,11-12H2,(H,26,27)
InChIKeyZTDVEKJALDEXJZ-UHFFFAOYSA-N
MW404.48 g/mol
LogP4.97
Rot. Bonds6

About 2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid

2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid (PubChem CID 121447233) has the molecular formula C21H22F2N2O2S and a molecular weight of 404.48 g/mol. Its IUPAC name is 2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid
PubChem CID121447233
Molecular FormulaC21H22F2N2O2S
Molecular Weight404.48 g/mol
Exact Mass404.14
IUPAC Name2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(c2c(F)cc(-c3cccnc3SC3CCCC3)cc2F)C1
InChIInChI=1S/C21H22F2N2O2S/c22-17-9-14(10-18(23)20(17)25-11-13(12-25)8-19(26)27)16-6-3-7-24-21(16)28-15-4-1-2-5-15/h3,6-7,9-10,13,15H,1-2,4-5,8,11-12H2,(H,26,27)
InChIKeyZTDVEKJALDEXJZ-UHFFFAOYSA-N
XLogP4.97
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid with MolForge

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Related Compounds

5-[2,6-Difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]hexanoic acid
CID 121446928
2-[1-[2,6-Difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]pyrrolidin-3-yl]acetic acid
CID 121446946
5-[4-(2-Cyclopentylsulfanylpyridin-3-yl)phenyl]-5,5-difluoropentanoic acid
CID 121446957
4-[2,6-difluoro-N-methyl-4-(2-propan-2-ylsulfanyl-3-pyridinyl)anilino]butanoic acid
CID 121446962
4-[2,6-difluoro-N-methyl-4-(2-propylsulfanyl-3-pyridinyl)anilino]butanoic acid
CID 121446964
4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluoro-N-methylanilino]butanoic acid
CID 121446965
(5R)-5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid
CID 121446971
(5S)-5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid
CID 121446972
5-[4-(2-Cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenyl]pentanoic acid
CID 121446976
3-[1-[2,6-Difluoro-4-(2-propan-2-ylsulfanyl-3-pyridinyl)phenyl]piperidin-4-yl]propanoic acid
CID 121447025
5-[4-(2-Cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]pentanoic acid
CID 121447044
5-[4-(2-Cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]pentanoic acid
CID 121447045

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid (CID 121447233) is 2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid is O=C(O)CC1CN(c2c(F)cc(-c3cccnc3SC3CCCC3)cc2F)C1.
What is the InChIKey of 2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid?
The InChIKey is ZTDVEKJALDEXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O2S/c22-17-9-14(10-18(23)20(17)25-11-13(12-25)8-19(26)27)16-6-3-7-24-21(16)28-15-4-1-2-5-15/h3,6-7,9-10,13,15H,1-2,4-5,8,11-12H2,(H,26,27).
What are the key properties of 2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid?
2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid has a molecular weight of 404.48 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 121447233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).