2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

C16H13FN2O2S — CID 54765666

IUPAC2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(C#N)c(F)c1)C(=O)O
InChIInChI=1S/C16H13FN2O2S/c1-16(2,15(20)21)22-14-5-6-19-9-12(14)10-3-4-11(8-18)13(17)7-10/h3-7,9H,1-2H3,(H,20,21)
InChIKeyLLWPDDAORQZHJH-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.71
Rot. Bonds4

About 2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (PubChem CID 54765666) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
PubChem CID54765666
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(C#N)c(F)c1)C(=O)O
InChIInChI=1S/C16H13FN2O2S/c1-16(2,15(20)21)22-14-5-6-19-9-12(14)10-3-4-11(8-18)13(17)7-10/h3-7,9H,1-2H3,(H,20,21)
InChIKeyLLWPDDAORQZHJH-UHFFFAOYSA-N
XLogP3.71
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Verinurad
CID 54767229
Darbinurad
CID 118902135
2-(3-(4-Cyanophenyl)pyridin-4-ylthio)-2-methylpropanoic acid
CID 54767228
Sodium 2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoate
CID 146464287
Methyl 2-{[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl}acetate
CID 1475695
US10266493, Example 2III
CID 54765832
US10266493, Example 2JJJ
CID 54765833
US10266493, Example 2X
CID 54767731
US10266493, Example 2W
CID 54767732
US10266493, Example 2GG
CID 54767891
US10266493, Example 2N
CID 70650366
4-[3-(4-Cyanonaphthalen-1-yl)pyridin-4-yl]sulfanyl-2,2-difluorobutanoic acid
CID 118902134

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (CID 54765666) is 2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1ccncc1-c1ccc(C#N)c(F)c1)C(=O)O.
What is the InChIKey of 2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is LLWPDDAORQZHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c1-16(2,15(20)21)22-14-5-6-19-9-12(14)10-3-4-11(8-18)13(17)7-10/h3-7,9H,1-2H3,(H,20,21).
What are the key properties of 2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 316.36 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 54765666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).