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

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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).