2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C17H16F5N3O2S — CID 91271735

IUPAC2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(CSc2ncccn2)c(C(F)(F)F)nc(C(F)F)c1C(=O)O
InChIInChI=1S/C17H16F5N3O2S/c1-8(2)6-9-10(7-28-16-23-4-3-5-24-16)13(17(20,21)22)25-12(14(18)19)11(9)15(26)27/h3-5,8,14H,6-7H2,1-2H3,(H,26,27)
InChIKeyNWXFPXCKFIEBKS-UHFFFAOYSA-N
MW421.39 g/mol
LogP5.02
Rot. Bonds7

About 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 91271735) has the molecular formula C17H16F5N3O2S and a molecular weight of 421.39 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID91271735
Molecular FormulaC17H16F5N3O2S
Molecular Weight421.39 g/mol
Exact Mass421.09
IUPAC Name2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(CSc2ncccn2)c(C(F)(F)F)nc(C(F)F)c1C(=O)O
InChIInChI=1S/C17H16F5N3O2S/c1-8(2)6-9-10(7-28-16-23-4-3-5-24-16)13(17(20,21)22)25-12(14(18)19)11(9)15(26)27/h3-5,8,14H,6-7H2,1-2H3,(H,26,27)
InChIKeyNWXFPXCKFIEBKS-UHFFFAOYSA-N
XLogP5.02
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.39
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 91271735) is 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)Cc1c(CSc2ncccn2)c(C(F)(F)F)nc(C(F)F)c1C(=O)O.
What is the InChIKey of 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is NWXFPXCKFIEBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N3O2S/c1-8(2)6-9-10(7-28-16-23-4-3-5-24-16)13(17(20,21)22)25-12(14(18)19)11(9)15(26)27/h3-5,8,14H,6-7H2,1-2H3,(H,26,27).
What are the key properties of 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 421.39 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 91271735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).