6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine

C34H30F6N4O4S2 — CID 158871585

IUPAC6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine
SMILESCCS(=O)(=O)c1cc(C)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1.CCS(=O)(=O)c1cc(C)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1
InChIInChI=1S/2C17H15F3N2O2S/c2*1-3-25(23,24)15-4-10(2)8-22-16(15)12-5-11-6-13(17(18,19)20)9-21-14(11)7-12/h2*4,6-9H,3,5H2,1-2H3
InChIKeyJBXILINWSBFFQK-UHFFFAOYSA-N
MW736.76 g/mol
LogP7.39
Rot. Bonds6

About 6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine

6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine (PubChem CID 158871585) has the molecular formula C34H30F6N4O4S2 and a molecular weight of 736.76 g/mol. Its IUPAC name is 6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine
PubChem CID158871585
Molecular FormulaC34H30F6N4O4S2
Molecular Weight736.76 g/mol
Exact Mass736.16
IUPAC Name6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine
SMILESCCS(=O)(=O)c1cc(C)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1.CCS(=O)(=O)c1cc(C)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1
InChIInChI=1S/2C17H15F3N2O2S/c2*1-3-25(23,24)15-4-10(2)8-22-16(15)12-5-11-6-13(17(18,19)20)9-21-14(11)7-12/h2*4,6-9H,3,5H2,1-2H3
InChIKeyJBXILINWSBFFQK-UHFFFAOYSA-N
XLogP7.39
TPSA119.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.76
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine?
The IUPAC name of 6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine (CID 158871585) is 6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine.
What is the SMILES notation for 6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine?
The canonical SMILES for 6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine is CCS(=O)(=O)c1cc(C)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1.CCS(=O)(=O)c1cc(C)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1.
What is the InChIKey of 6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine?
The InChIKey is JBXILINWSBFFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H15F3N2O2S/c2*1-3-25(23,24)15-4-10(2)8-22-16(15)12-5-11-6-13(17(18,19)20)9-21-14(11)7-12/h2*4,6-9H,3,5H2,1-2H3.
What are the key properties of 6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine?
6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine has a molecular weight of 736.76 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine is sourced from PubChem (CID 158871585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).