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

C19H14F9NO2S — CID 91258203

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

2-(difluoromethyl)-4-(2-methylpropyl)-5-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 91258203) has the molecular formula C19H14F9NO2S and a molecular weight of 491.38 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
• PubChem CID: 91258203
• Molecular Formula: C19H14F9NO2S
• Molecular Weight: 491.38 g/mol
• Exact Mass: 491.06
• IUPAC Name: 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
• SMILES: CC(C)Cc1c(CSc2c(F)c(F)cc(F)c2F)c(C(F)(F)F)nc(C(F)F)c1C(=O)O
• InChI: InChI=1S/C19H14F9NO2S/c1-6(2)3-7-8(5-32-15-12(22)9(20)4-10(21)13(15)23)16(19(26,27)28)29-14(17(24)25)11(7)18(30)31/h4,6,17H,3,5H2,1-2H3,(H,30,31)
• InChIKey: YQJQAPJTOMHCHD-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.38
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?

The IUPAC name of 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 91258203) is 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid.

What is the SMILES notation for 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?

The canonical SMILES for 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)Cc1c(CSc2c(F)c(F)cc(F)c2F)c(C(F)(F)F)nc(C(F)F)c1C(=O)O.

What is the InChIKey of 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?

The InChIKey is YQJQAPJTOMHCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F9NO2S/c1-6(2)3-7-8(5-32-15-12(22)9(20)4-10(21)13(15)23)16(19(26,27)28)29-14(17(24)25)11(7)18(30)31/h4,6,17H,3,5H2,1-2H3,(H,30,31).

What are the key properties of 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?

2-(difluoromethyl)-4-(2-methylpropyl)-5-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 491.38 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 91258203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).