2-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-6-methylpyridine

C18H15F2NO2S — CID 22747015

IUPAC2-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-6-methylpyridine
SMILESCc1cccc(C2=CCC=C2c2cc(F)c(S(C)(=O)=O)c(F)c2)n1
InChIInChI=1S/C18H15F2NO2S/c1-11-5-3-8-17(21-11)14-7-4-6-13(14)12-9-15(19)18(16(20)10-12)24(2,22)23/h3,5-10H,4H2,1-2H3
InChIKeyPGOPCMSMJMFYHO-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.94
Rot. Bonds3

About 2-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-6-methylpyridine

2-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-6-methylpyridine (PubChem CID 22747015) has the molecular formula C18H15F2NO2S and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-6-methylpyridine.

Molecular Properties

Compound Name2-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-6-methylpyridine
PubChem CID22747015
Molecular FormulaC18H15F2NO2S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name2-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-6-methylpyridine
SMILESCc1cccc(C2=CCC=C2c2cc(F)c(S(C)(=O)=O)c(F)c2)n1
InChIInChI=1S/C18H15F2NO2S/c1-11-5-3-8-17(21-11)14-7-4-6-13(14)12-9-15(19)18(16(20)10-12)24(2,22)23/h3,5-10H,4H2,1-2H3
InChIKeyPGOPCMSMJMFYHO-UHFFFAOYSA-N
XLogP3.94
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene
CID 22746687
3-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]pyridine
CID 22745487
[4-(3,5-difluoro-4-methylsulfonylphenyl)-3-(6-methyl-2-pyridinyl)-1,2-oxazol-5-yl]methanol
CID 22745420
1,3-difluoro-2-methylsulfonyl-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene
CID 22747030
2-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-6-methylpyridine
CID 91514197
2-(3,4-difluorophenyl)-6-methylpyridine
CID 67475001
1,3-difluoro-2-methylsulfonyl-5-phenylbenzene
CID 123960607
4-[5-(difluoromethyl)-3-(6-methyl-2-pyridinyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22745916
2-fluoro-4-[4-(6-methyl-2-pyridinyl)thiophen-3-yl]benzenesulfonamide
CID 139972097
2-[4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]-1H-pyrazol-5-yl]-6-methylpyridine
CID 11553254
1-fluoro-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-(trifluoromethyl)benzene
CID 23370670
3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117486912

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-6-methylpyridine?
The IUPAC name of 2-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-6-methylpyridine (CID 22747015) is 2-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-6-methylpyridine.
What is the SMILES notation for 2-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-6-methylpyridine?
The canonical SMILES for 2-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-6-methylpyridine is Cc1cccc(C2=CCC=C2c2cc(F)c(S(C)(=O)=O)c(F)c2)n1.
What is the InChIKey of 2-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-6-methylpyridine?
The InChIKey is PGOPCMSMJMFYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO2S/c1-11-5-3-8-17(21-11)14-7-4-6-13(14)12-9-15(19)18(16(20)10-12)24(2,22)23/h3,5-10H,4H2,1-2H3.
What are the key properties of 2-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-6-methylpyridine?
2-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-6-methylpyridine has a molecular weight of 347.39 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-6-methylpyridine is sourced from PubChem (CID 22747015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).