3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]quinoline

C20H15F5N4O2S — CID 169121824

IUPAC3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]quinoline
SMILESCCS(=O)(=O)c1cc2ccccc2nc1-c1cc2cnn(CC(F)(F)C(F)(F)F)c2cn1
InChIInChI=1S/C20H15F5N4O2S/c1-2-32(30,31)17-8-12-5-3-4-6-14(12)28-18(17)15-7-13-9-27-29(16(13)10-26-15)11-19(21,22)20(23,24)25/h3-10H,2,11H2,1H3
InChIKeyOVXRBEYBHZXSJX-UHFFFAOYSA-N
MW470.42 g/mol
LogP4.64
Rot. Bonds5

About 3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]quinoline

3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]quinoline (PubChem CID 169121824) has the molecular formula C20H15F5N4O2S and a molecular weight of 470.42 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]quinoline.

Molecular Properties

Compound Name3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]quinoline
PubChem CID169121824
Molecular FormulaC20H15F5N4O2S
Molecular Weight470.42 g/mol
Exact Mass470.08
IUPAC Name3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]quinoline
SMILESCCS(=O)(=O)c1cc2ccccc2nc1-c1cc2cnn(CC(F)(F)C(F)(F)F)c2cn1
InChIInChI=1S/C20H15F5N4O2S/c1-2-32(30,31)17-8-12-5-3-4-6-14(12)28-18(17)15-7-13-9-27-29(16(13)10-26-15)11-19(21,22)20(23,24)25/h3-10H,2,11H2,1H3
InChIKeyOVXRBEYBHZXSJX-UHFFFAOYSA-N
XLogP4.64
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]quinoline?
The IUPAC name of 3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]quinoline (CID 169121824) is 3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]quinoline.
What is the SMILES notation for 3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]quinoline?
The canonical SMILES for 3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]quinoline is CCS(=O)(=O)c1cc2ccccc2nc1-c1cc2cnn(CC(F)(F)C(F)(F)F)c2cn1.
What is the InChIKey of 3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]quinoline?
The InChIKey is OVXRBEYBHZXSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N4O2S/c1-2-32(30,31)17-8-12-5-3-4-6-14(12)28-18(17)15-7-13-9-27-29(16(13)10-26-15)11-19(21,22)20(23,24)25/h3-10H,2,11H2,1H3.
What are the key properties of 3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]quinoline?
3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]quinoline has a molecular weight of 470.42 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]quinoline is sourced from PubChem (CID 169121824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).