2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(2-methoxypropyl)-2H-pyridine-3-carboxylic acid

C19H22F3NO3S — CID 67133549

IUPAC2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(2-methoxypropyl)-2H-pyridine-3-carboxylic acid
SMILESCOC(C)CN1C=CC=C(C(=O)O)C1SCCC(F)(F)c1ccc(F)cc1
InChIInChI=1S/C19H22F3NO3S/c1-13(26-2)12-23-10-3-4-16(18(24)25)17(23)27-11-9-19(21,22)14-5-7-15(20)8-6-14/h3-8,10,13,17H,9,11-12H2,1-2H3,(H,24,25)
InChIKeyDXNWVKKGVBZYAN-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.24
Rot. Bonds9

About 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(2-methoxypropyl)-2H-pyridine-3-carboxylic acid

2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(2-methoxypropyl)-2H-pyridine-3-carboxylic acid (PubChem CID 67133549) has the molecular formula C19H22F3NO3S and a molecular weight of 401.45 g/mol. Its IUPAC name is 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(2-methoxypropyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(2-methoxypropyl)-2H-pyridine-3-carboxylic acid
PubChem CID67133549
Molecular FormulaC19H22F3NO3S
Molecular Weight401.45 g/mol
Exact Mass401.13
IUPAC Name2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(2-methoxypropyl)-2H-pyridine-3-carboxylic acid
SMILESCOC(C)CN1C=CC=C(C(=O)O)C1SCCC(F)(F)c1ccc(F)cc1
InChIInChI=1S/C19H22F3NO3S/c1-13(26-2)12-23-10-3-4-16(18(24)25)17(23)27-11-9-19(21,22)14-5-7-15(20)8-6-14/h3-8,10,13,17H,9,11-12H2,1-2H3,(H,24,25)
InChIKeyDXNWVKKGVBZYAN-UHFFFAOYSA-N
XLogP4.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(2-methoxypropyl)-2H-pyridine-3-carboxylic acid?
The IUPAC name of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(2-methoxypropyl)-2H-pyridine-3-carboxylic acid (CID 67133549) is 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(2-methoxypropyl)-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(2-methoxypropyl)-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(2-methoxypropyl)-2H-pyridine-3-carboxylic acid is COC(C)CN1C=CC=C(C(=O)O)C1SCCC(F)(F)c1ccc(F)cc1.
What is the InChIKey of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(2-methoxypropyl)-2H-pyridine-3-carboxylic acid?
The InChIKey is DXNWVKKGVBZYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO3S/c1-13(26-2)12-23-10-3-4-16(18(24)25)17(23)27-11-9-19(21,22)14-5-7-15(20)8-6-14/h3-8,10,13,17H,9,11-12H2,1-2H3,(H,24,25).
What are the key properties of 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(2-methoxypropyl)-2H-pyridine-3-carboxylic acid?
2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(2-methoxypropyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 401.45 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(2-methoxypropyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).