3-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]pyridine

C17H13F2NO2S — CID 22745487

IUPAC3-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]pyridine
SMILESCS(=O)(=O)c1c(F)cc(C2=CCC=C2c2cccnc2)cc1F
InChIInChI=1S/C17H13F2NO2S/c1-23(21,22)17-15(18)8-12(9-16(17)19)14-6-2-5-13(14)11-4-3-7-20-10-11/h3-10H,2H2,1H3
InChIKeyNLUWLUUCYMJDLX-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.63
Rot. Bonds3

About 3-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]pyridine

3-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]pyridine (PubChem CID 22745487) has the molecular formula C17H13F2NO2S and a molecular weight of 333.36 g/mol. Its IUPAC name is 3-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]pyridine.

Molecular Properties

Compound Name3-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]pyridine
PubChem CID22745487
Molecular FormulaC17H13F2NO2S
Molecular Weight333.36 g/mol
Exact Mass333.06
IUPAC Name3-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]pyridine
SMILESCS(=O)(=O)c1c(F)cc(C2=CCC=C2c2cccnc2)cc1F
InChIInChI=1S/C17H13F2NO2S/c1-23(21,22)17-15(18)8-12(9-16(17)19)14-6-2-5-13(14)11-4-3-7-20-10-11/h3-10H,2H2,1H3
InChIKeyNLUWLUUCYMJDLX-UHFFFAOYSA-N
XLogP3.63
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]pyridine?
The IUPAC name of 3-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]pyridine (CID 22745487) is 3-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]pyridine.
What is the SMILES notation for 3-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]pyridine?
The canonical SMILES for 3-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]pyridine is CS(=O)(=O)c1c(F)cc(C2=CCC=C2c2cccnc2)cc1F.
What is the InChIKey of 3-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]pyridine?
The InChIKey is NLUWLUUCYMJDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO2S/c1-23(21,22)17-15(18)8-12(9-16(17)19)14-6-2-5-13(14)11-4-3-7-20-10-11/h3-10H,2H2,1H3.
What are the key properties of 3-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]pyridine?
3-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]pyridine has a molecular weight of 333.36 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]pyridine is sourced from PubChem (CID 22745487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).