4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluorobutanoic acid

C20H14F2N2O2S — CID 118902134

IUPAC4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluorobutanoic acid
SMILESN#Cc1ccc(-c2cnccc2SCCC(F)(F)C(=O)O)c2ccccc12
InChIInChI=1S/C20H14F2N2O2S/c21-20(22,19(25)26)8-10-27-18-7-9-24-12-17(18)16-6-5-13(11-23)14-3-1-2-4-15(14)16/h1-7,9,12H,8,10H2,(H,25,26)
InChIKeyQSYMLTHEADTDFY-UHFFFAOYSA-N
MW384.41 g/mol
LogP4.98
Rot. Bonds6

About 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluorobutanoic acid

4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluorobutanoic acid (PubChem CID 118902134) has the molecular formula C20H14F2N2O2S and a molecular weight of 384.41 g/mol. Its IUPAC name is 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluorobutanoic acid.

Molecular Properties

Compound Name4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluorobutanoic acid
PubChem CID118902134
Molecular FormulaC20H14F2N2O2S
Molecular Weight384.41 g/mol
Exact Mass384.07
IUPAC Name4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluorobutanoic acid
SMILESN#Cc1ccc(-c2cnccc2SCCC(F)(F)C(=O)O)c2ccccc12
InChIInChI=1S/C20H14F2N2O2S/c21-20(22,19(25)26)8-10-27-18-7-9-24-12-17(18)16-6-5-13(11-23)14-3-1-2-4-15(14)16/h1-7,9,12H,8,10H2,(H,25,26)
InChIKeyQSYMLTHEADTDFY-UHFFFAOYSA-N
XLogP4.98
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluorobutanoic acid?
The IUPAC name of 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluorobutanoic acid (CID 118902134) is 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluorobutanoic acid.
What is the SMILES notation for 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluorobutanoic acid?
The canonical SMILES for 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluorobutanoic acid is N#Cc1ccc(-c2cnccc2SCCC(F)(F)C(=O)O)c2ccccc12.
What is the InChIKey of 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluorobutanoic acid?
The InChIKey is QSYMLTHEADTDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O2S/c21-20(22,19(25)26)8-10-27-18-7-9-24-12-17(18)16-6-5-13(11-23)14-3-1-2-4-15(14)16/h1-7,9,12H,8,10H2,(H,25,26).
What are the key properties of 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluorobutanoic acid?
4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluorobutanoic acid has a molecular weight of 384.41 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluorobutanoic acid is sourced from PubChem (CID 118902134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).