5-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]hexanoic acid

C20H23F2NO2S — CID 121446930

IUPAC5-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]hexanoic acid
SMILESCC(C)Sc1cccc(-c2cc(F)c(C(C)CCCC(=O)O)c(F)c2)n1
InChIInChI=1S/C20H23F2NO2S/c1-12(2)26-18-8-5-7-17(23-18)14-10-15(21)20(16(22)11-14)13(3)6-4-9-19(24)25/h5,7-8,10-13H,4,6,9H2,1-3H3,(H,24,25)
InChIKeyDEZXXBTWEYEFOQ-UHFFFAOYSA-N
MW379.47 g/mol
LogP5.89
Rot. Bonds8

About 5-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]hexanoic acid

5-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]hexanoic acid (PubChem CID 121446930) has the molecular formula C20H23F2NO2S and a molecular weight of 379.47 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]hexanoic acid
PubChem CID121446930
Molecular FormulaC20H23F2NO2S
Molecular Weight379.47 g/mol
Exact Mass379.14
IUPAC Name5-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]hexanoic acid
SMILESCC(C)Sc1cccc(-c2cc(F)c(C(C)CCCC(=O)O)c(F)c2)n1
InChIInChI=1S/C20H23F2NO2S/c1-12(2)26-18-8-5-7-17(23-18)14-10-15(21)20(16(22)11-14)13(3)6-4-9-19(24)25/h5,7-8,10-13H,4,6,9H2,1-3H3,(H,24,25)
InChIKeyDEZXXBTWEYEFOQ-UHFFFAOYSA-N
XLogP5.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.47
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]hexanoic acid?
The IUPAC name of 5-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]hexanoic acid (CID 121446930) is 5-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]hexanoic acid.
What is the SMILES notation for 5-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]hexanoic acid?
The canonical SMILES for 5-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]hexanoic acid is CC(C)Sc1cccc(-c2cc(F)c(C(C)CCCC(=O)O)c(F)c2)n1.
What is the InChIKey of 5-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]hexanoic acid?
The InChIKey is DEZXXBTWEYEFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO2S/c1-12(2)26-18-8-5-7-17(23-18)14-10-15(21)20(16(22)11-14)13(3)6-4-9-19(24)25/h5,7-8,10-13H,4,6,9H2,1-3H3,(H,24,25).
What are the key properties of 5-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]hexanoic acid?
5-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]hexanoic acid has a molecular weight of 379.47 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(6-propan-2-ylsulfanyl-2-pyridinyl)phenyl]hexanoic acid is sourced from PubChem (CID 121446930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).