5-[(3-aminophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C19H19F5N2O2S — CID 91135457

IUPAC5-[(3-aminophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(CSc2cccc(N)c2)c(C(F)(F)F)nc(C(F)F)c1C(=O)O
InChIInChI=1S/C19H19F5N2O2S/c1-9(2)6-12-13(8-29-11-5-3-4-10(25)7-11)16(19(22,23)24)26-15(17(20)21)14(12)18(27)28/h3-5,7,9,17H,6,8,25H2,1-2H3,(H,27,28)
InChIKeyZDXJKZJXKCZERY-UHFFFAOYSA-N
MW434.43 g/mol
LogP5.81
Rot. Bonds7

About 5-[(3-aminophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

5-[(3-aminophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 91135457) has the molecular formula C19H19F5N2O2S and a molecular weight of 434.43 g/mol. Its IUPAC name is 5-[(3-aminophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-aminophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID91135457
Molecular FormulaC19H19F5N2O2S
Molecular Weight434.43 g/mol
Exact Mass434.11
IUPAC Name5-[(3-aminophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(CSc2cccc(N)c2)c(C(F)(F)F)nc(C(F)F)c1C(=O)O
InChIInChI=1S/C19H19F5N2O2S/c1-9(2)6-12-13(8-29-11-5-3-4-10(25)7-11)16(19(22,23)24)26-15(17(20)21)14(12)18(27)28/h3-5,7,9,17H,6,8,25H2,1-2H3,(H,27,28)
InChIKeyZDXJKZJXKCZERY-UHFFFAOYSA-N
XLogP5.81
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.43
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-aminophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-[(3-aminophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 91135457) is 5-[(3-aminophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(3-aminophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(3-aminophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)Cc1c(CSc2cccc(N)c2)c(C(F)(F)F)nc(C(F)F)c1C(=O)O.
What is the InChIKey of 5-[(3-aminophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is ZDXJKZJXKCZERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N2O2S/c1-9(2)6-12-13(8-29-11-5-3-4-10(25)7-11)16(19(22,23)24)26-15(17(20)21)14(12)18(27)28/h3-5,7,9,17H,6,8,25H2,1-2H3,(H,27,28).
What are the key properties of 5-[(3-aminophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
5-[(3-aminophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 434.43 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-aminophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 91135457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).