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

C21H23F2NO2S — CID 121447045

IUPAC5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]pentanoic acid
SMILESO=C(O)CCCCc1c(F)cc(-c2cccnc2SC2CCCC2)cc1F
InChIInChI=1S/C21H23F2NO2S/c22-18-12-14(13-19(23)17(18)8-3-4-10-20(25)26)16-9-5-11-24-21(16)27-15-6-1-2-7-15/h5,9,11-13,15H,1-4,6-8,10H2,(H,25,26)
InChIKeyORNNGJOZMGXXRX-UHFFFAOYSA-N
MW391.48 g/mol
LogP5.86
Rot. Bonds8

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

5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]pentanoic acid (PubChem CID 121447045) has the molecular formula C21H23F2NO2S and a molecular weight of 391.48 g/mol. Its IUPAC name is 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]pentanoic acid
PubChem CID121447045
Molecular FormulaC21H23F2NO2S
Molecular Weight391.48 g/mol
Exact Mass391.14
IUPAC Name5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]pentanoic acid
SMILESO=C(O)CCCCc1c(F)cc(-c2cccnc2SC2CCCC2)cc1F
InChIInChI=1S/C21H23F2NO2S/c22-18-12-14(13-19(23)17(18)8-3-4-10-20(25)26)16-9-5-11-24-21(16)27-15-6-1-2-7-15/h5,9,11-13,15H,1-4,6-8,10H2,(H,25,26)
InChIKeyORNNGJOZMGXXRX-UHFFFAOYSA-N
XLogP5.86
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.48
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]pentanoic acid with MolForge

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Related Compounds

3-[3-(2-Benzenesulfonyl-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10549479
3-[3-(3-Benzenesulfonyl-propyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 11796543
7-Pyridin-3-yl-7-thiophen-2-yl-hept-6-enoic acid
CID 13285833
(Z)-7-(3-pyridyl)-7-(2-thienyl)-6-heptenoic acid
CID 13285834
(Z)-7-Pyridin-3-yl-7-thiophen-3-yl-hept-6-enoic acid
CID 13417286
2,2-Dimethyl-8-pyridin-3-yl-8-thiophen-2-yl-oct-7-enoic acid
CID 13417297
2-Phenyl-7-pyridin-3-yl-7-thiophen-2-yl-hept-6-enoic acid
CID 13417299
(Z)-2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid
CID 13417300
7-Phenyl-2-phenylsulfanyl-7-pyridin-3-yl-hept-6-enoic acid
CID 13417306
7-(2-Fluoro-phenyl)-7-pyridin-3-yl-hept-6-enoic acid
CID 13417276
7-Pyridin-3-yl-7-thiophen-3-yl-hept-6-enoic acid
CID 13417285
(Z)-2,2-dimethyl-8-pyridin-3-yl-8-thiophen-2-yloct-7-enoic acid
CID 13417298

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]pentanoic acid?
The IUPAC name of 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]pentanoic acid (CID 121447045) is 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]pentanoic acid.
What is the SMILES notation for 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]pentanoic acid?
The canonical SMILES for 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]pentanoic acid is O=C(O)CCCCc1c(F)cc(-c2cccnc2SC2CCCC2)cc1F.
What is the InChIKey of 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]pentanoic acid?
The InChIKey is ORNNGJOZMGXXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO2S/c22-18-12-14(13-19(23)17(18)8-3-4-10-20(25)26)16-9-5-11-24-21(16)27-15-6-1-2-7-15/h5,9,11-13,15H,1-4,6-8,10H2,(H,25,26).
What are the key properties of 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]pentanoic acid?
5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]pentanoic acid has a molecular weight of 391.48 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]pentanoic acid is sourced from PubChem (CID 121447045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).