3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-pyridin-2-yloxypyridine

C20H16F5N3O4S — CID 142364353

IUPAC3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-pyridin-2-yloxypyridine
SMILESCCS(=O)(=O)c1cc(Oc2ccccn2)cnc1-c1ccc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C20H16F5N3O4S/c1-2-33(29,30)16-9-14(32-17-5-3-4-8-26-17)11-28-18(16)15-7-6-13(10-27-15)31-12-19(21,22)20(23,24)25/h3-11H,2,12H2,1H3
InChIKeyJROKMNHWSPZAHL-UHFFFAOYSA-N
MW489.42 g/mol
LogP4.70
Rot. Bonds8

About 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-pyridin-2-yloxypyridine

3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-pyridin-2-yloxypyridine (PubChem CID 142364353) has the molecular formula C20H16F5N3O4S and a molecular weight of 489.42 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-pyridin-2-yloxypyridine.

Molecular Properties

Compound Name3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-pyridin-2-yloxypyridine
PubChem CID142364353
Molecular FormulaC20H16F5N3O4S
Molecular Weight489.42 g/mol
Exact Mass489.08
IUPAC Name3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-pyridin-2-yloxypyridine
SMILESCCS(=O)(=O)c1cc(Oc2ccccn2)cnc1-c1ccc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C20H16F5N3O4S/c1-2-33(29,30)16-9-14(32-17-5-3-4-8-26-17)11-28-18(16)15-7-6-13(10-27-15)31-12-19(21,22)20(23,24)25/h3-11H,2,12H2,1H3
InChIKeyJROKMNHWSPZAHL-UHFFFAOYSA-N
XLogP4.70
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-pyridin-2-yloxypyridine?
The IUPAC name of 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-pyridin-2-yloxypyridine (CID 142364353) is 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-pyridin-2-yloxypyridine.
What is the SMILES notation for 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-pyridin-2-yloxypyridine?
The canonical SMILES for 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-pyridin-2-yloxypyridine is CCS(=O)(=O)c1cc(Oc2ccccn2)cnc1-c1ccc(OCC(F)(F)C(F)(F)F)cn1.
What is the InChIKey of 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-pyridin-2-yloxypyridine?
The InChIKey is JROKMNHWSPZAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3O4S/c1-2-33(29,30)16-9-14(32-17-5-3-4-8-26-17)11-28-18(16)15-7-6-13(10-27-15)31-12-19(21,22)20(23,24)25/h3-11H,2,12H2,1H3.
What are the key properties of 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-pyridin-2-yloxypyridine?
3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-pyridin-2-yloxypyridine has a molecular weight of 489.42 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-pyridin-2-yloxypyridine is sourced from PubChem (CID 142364353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).