[6-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate

C20H23F4NO3S — CID 67133476

IUPAC[6-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESCC(C)CCN1CC=CC(OC(=O)O)=C1SCCC(F)(F)c1ccc(F)c(F)c1
InChIInChI=1S/C20H23F4NO3S/c1-13(2)7-10-25-9-3-4-17(28-19(26)27)18(25)29-11-8-20(23,24)14-5-6-15(21)16(22)12-14/h3-6,12-13H,7-11H2,1-2H3,(H,26,27)
InChIKeyMCXIUTKTTDAORD-UHFFFAOYSA-N
MW433.47 g/mol
LogP5.96
Rot. Bonds9

About [6-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate

[6-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67133476) has the molecular formula C20H23F4NO3S and a molecular weight of 433.47 g/mol. Its IUPAC name is [6-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67133476
Molecular FormulaC20H23F4NO3S
Molecular Weight433.47 g/mol
Exact Mass433.13
IUPAC Name[6-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESCC(C)CCN1CC=CC(OC(=O)O)=C1SCCC(F)(F)c1ccc(F)c(F)c1
InChIInChI=1S/C20H23F4NO3S/c1-13(2)7-10-25-9-3-4-17(28-19(26)27)18(25)29-11-8-20(23,24)14-5-6-15(21)16(22)12-14/h3-6,12-13H,7-11H2,1-2H3,(H,26,27)
InChIKeyMCXIUTKTTDAORD-UHFFFAOYSA-N
XLogP5.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [6-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate (CID 67133476) is [6-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [6-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [6-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate is CC(C)CCN1CC=CC(OC(=O)O)=C1SCCC(F)(F)c1ccc(F)c(F)c1.
What is the InChIKey of [6-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is MCXIUTKTTDAORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4NO3S/c1-13(2)7-10-25-9-3-4-17(28-19(26)27)18(25)29-11-8-20(23,24)14-5-6-15(21)16(22)12-14/h3-6,12-13H,7-11H2,1-2H3,(H,26,27).
What are the key properties of [6-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate?
[6-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 433.47 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67133476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).