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

C21H23F2NO2S — CID 121446971

IUPAC(5R)-5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid
SMILESC[C@H](CCCC(=O)O)c1c(F)cc(-c2cccnc2SC2CCC2)cc1F
InChIInChI=1S/C21H23F2NO2S/c1-13(5-2-9-19(25)26)20-17(22)11-14(12-18(20)23)16-8-4-10-24-21(16)27-15-6-3-7-15/h4,8,10-13,15H,2-3,5-7,9H2,1H3,(H,25,26)/t13-/m1/s1
InChIKeyOXJBUVUONBEBEE-CYBMUJFWSA-N
MW391.48 g/mol
LogP6.03
Rot. Bonds8

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

(5R)-5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid (PubChem CID 121446971) has the molecular formula C21H23F2NO2S and a molecular weight of 391.48 g/mol. Its IUPAC name is (5R)-5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid.

Molecular Properties

Compound Name(5R)-5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid
PubChem CID121446971
Molecular FormulaC21H23F2NO2S
Molecular Weight391.48 g/mol
Exact Mass391.14
IUPAC Name(5R)-5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid
SMILESC[C@H](CCCC(=O)O)c1c(F)cc(-c2cccnc2SC2CCC2)cc1F
InChIInChI=1S/C21H23F2NO2S/c1-13(5-2-9-19(25)26)20-17(22)11-14(12-18(20)23)16-8-4-10-24-21(16)27-15-6-3-7-15/h4,8,10-13,15H,2-3,5-7,9H2,1H3,(H,25,26)/t13-/m1/s1
InChIKeyOXJBUVUONBEBEE-CYBMUJFWSA-N
XLogP6.03
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 ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R)-5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid with MolForge

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Related Compounds

2-Methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride
CID 12882191
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
2-Methylsulfanyl-7-phenyl-7-pyridin-3-yl-hept-6-enoic acid
CID 13417308
2-Isobutylsulfanyl-7-phenyl-7-pyridin-3-yl-hept-6-enoic acid
CID 13417310
US10266493, Example 2W
CID 54767732
US10266493, Example 2N
CID 70650366
Ethyl 2-phenyl-2-pyridin-2-ylsulfanylacetate
CID 44291261
2-(3-Fluoro-4-pyridin-3-ylphenyl)propanoic acid
CID 151301627
5-[2,6-Difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]hexanoic acid
CID 121446928
5-[2,6-Difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]hexanoic acid
CID 121446930

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid?
The IUPAC name of (5R)-5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid (CID 121446971) is (5R)-5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid.
What is the SMILES notation for (5R)-5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid?
The canonical SMILES for (5R)-5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid is C[C@H](CCCC(=O)O)c1c(F)cc(-c2cccnc2SC2CCC2)cc1F.
What is the InChIKey of (5R)-5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid?
The InChIKey is OXJBUVUONBEBEE-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23F2NO2S/c1-13(5-2-9-19(25)26)20-17(22)11-14(12-18(20)23)16-8-4-10-24-21(16)27-15-6-3-7-15/h4,8,10-13,15H,2-3,5-7,9H2,1H3,(H,25,26)/t13-/m1/s1.
What are the key properties of (5R)-5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid?
(5R)-5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid has a molecular weight of 391.48 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid is sourced from PubChem (CID 121446971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).