4-[[6-(7-fluoro-5-methylsulfonylindol-1-yl)-3-pyridinyl]oxy]piperidine-1-carboxylic acid

C20H20FN3O5S — CID 67616431

IUPAC4-[[6-(7-fluoro-5-methylsulfonylindol-1-yl)-3-pyridinyl]oxy]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1cc(F)c2c(ccn2-c2ccc(OC3CCN(C(=O)O)CC3)cn2)c1
InChIInChI=1S/C20H20FN3O5S/c1-30(27,28)16-10-13-4-9-24(19(13)17(21)11-16)18-3-2-15(12-22-18)29-14-5-7-23(8-6-14)20(25)26/h2-4,9-12,14H,5-8H2,1H3,(H,25,26)
InChIKeyLQHWMYDLCJTJAT-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.09
Rot. Bonds4

About 4-[[6-(7-fluoro-5-methylsulfonylindol-1-yl)-3-pyridinyl]oxy]piperidine-1-carboxylic acid

4-[[6-(7-fluoro-5-methylsulfonylindol-1-yl)-3-pyridinyl]oxy]piperidine-1-carboxylic acid (PubChem CID 67616431) has the molecular formula C20H20FN3O5S and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-[[6-(7-fluoro-5-methylsulfonylindol-1-yl)-3-pyridinyl]oxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-(7-fluoro-5-methylsulfonylindol-1-yl)-3-pyridinyl]oxy]piperidine-1-carboxylic acid
PubChem CID67616431
Molecular FormulaC20H20FN3O5S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name4-[[6-(7-fluoro-5-methylsulfonylindol-1-yl)-3-pyridinyl]oxy]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1cc(F)c2c(ccn2-c2ccc(OC3CCN(C(=O)O)CC3)cn2)c1
InChIInChI=1S/C20H20FN3O5S/c1-30(27,28)16-10-13-4-9-24(19(13)17(21)11-16)18-3-2-15(12-22-18)29-14-5-7-23(8-6-14)20(25)26/h2-4,9-12,14H,5-8H2,1H3,(H,25,26)
InChIKeyLQHWMYDLCJTJAT-UHFFFAOYSA-N
XLogP3.09
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(7-fluoro-5-methylsulfonylindol-1-yl)-3-pyridinyl]oxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[6-(7-fluoro-5-methylsulfonylindol-1-yl)-3-pyridinyl]oxy]piperidine-1-carboxylic acid (CID 67616431) is 4-[[6-(7-fluoro-5-methylsulfonylindol-1-yl)-3-pyridinyl]oxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[6-(7-fluoro-5-methylsulfonylindol-1-yl)-3-pyridinyl]oxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[6-(7-fluoro-5-methylsulfonylindol-1-yl)-3-pyridinyl]oxy]piperidine-1-carboxylic acid is CS(=O)(=O)c1cc(F)c2c(ccn2-c2ccc(OC3CCN(C(=O)O)CC3)cn2)c1.
What is the InChIKey of 4-[[6-(7-fluoro-5-methylsulfonylindol-1-yl)-3-pyridinyl]oxy]piperidine-1-carboxylic acid?
The InChIKey is LQHWMYDLCJTJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5S/c1-30(27,28)16-10-13-4-9-24(19(13)17(21)11-16)18-3-2-15(12-22-18)29-14-5-7-23(8-6-14)20(25)26/h2-4,9-12,14H,5-8H2,1H3,(H,25,26).
What are the key properties of 4-[[6-(7-fluoro-5-methylsulfonylindol-1-yl)-3-pyridinyl]oxy]piperidine-1-carboxylic acid?
4-[[6-(7-fluoro-5-methylsulfonylindol-1-yl)-3-pyridinyl]oxy]piperidine-1-carboxylic acid has a molecular weight of 433.46 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(7-fluoro-5-methylsulfonylindol-1-yl)-3-pyridinyl]oxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 67616431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).