3-[4-[(6-butan-2-ylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid

C19H21F2NO3S — CID 74222528

IUPAC3-[4-[(6-butan-2-ylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid
SMILESCCC(C)Sc1cccc(COc2c(F)cc(CCC(=O)O)cc2F)n1
InChIInChI=1S/C19H21F2NO3S/c1-3-12(2)26-17-6-4-5-14(22-17)11-25-19-15(20)9-13(10-16(19)21)7-8-18(23)24/h4-6,9-10,12H,3,7-8,11H2,1-2H3,(H,23,24)
InChIKeyPYCLYRBYOFNVSD-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.85
Rot. Bonds9

About 3-[4-[(6-butan-2-ylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid

3-[4-[(6-butan-2-ylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid (PubChem CID 74222528) has the molecular formula C19H21F2NO3S and a molecular weight of 381.44 g/mol. Its IUPAC name is 3-[4-[(6-butan-2-ylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(6-butan-2-ylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid
PubChem CID74222528
Molecular FormulaC19H21F2NO3S
Molecular Weight381.44 g/mol
Exact Mass381.12
IUPAC Name3-[4-[(6-butan-2-ylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid
SMILESCCC(C)Sc1cccc(COc2c(F)cc(CCC(=O)O)cc2F)n1
InChIInChI=1S/C19H21F2NO3S/c1-3-12(2)26-17-6-4-5-14(22-17)11-25-19-15(20)9-13(10-16(19)21)7-8-18(23)24/h4-6,9-10,12H,3,7-8,11H2,1-2H3,(H,23,24)
InChIKeyPYCLYRBYOFNVSD-UHFFFAOYSA-N
XLogP4.85
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-butan-2-ylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[(6-butan-2-ylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid (CID 74222528) is 3-[4-[(6-butan-2-ylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(6-butan-2-ylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[(6-butan-2-ylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid is CCC(C)Sc1cccc(COc2c(F)cc(CCC(=O)O)cc2F)n1.
What is the InChIKey of 3-[4-[(6-butan-2-ylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid?
The InChIKey is PYCLYRBYOFNVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO3S/c1-3-12(2)26-17-6-4-5-14(22-17)11-25-19-15(20)9-13(10-16(19)21)7-8-18(23)24/h4-6,9-10,12H,3,7-8,11H2,1-2H3,(H,23,24).
What are the key properties of 3-[4-[(6-butan-2-ylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid?
3-[4-[(6-butan-2-ylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid has a molecular weight of 381.44 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-butan-2-ylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 74222528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).