2-fluoro-5-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine

C18H18FNO2S — CID 22917570

IUPAC2-fluoro-5-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
SMILESCC1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(F)nc2)C1
InChIInChI=1S/C18H18FNO2S/c1-12-9-16(13-3-6-15(7-4-13)23(2,21)22)17(10-12)14-5-8-18(19)20-11-14/h3-8,11-12H,9-10H2,1-2H3
InChIKeyCQTFHCZYHSESGM-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.96
Rot. Bonds3

About 2-fluoro-5-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine

2-fluoro-5-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine (PubChem CID 22917570) has the molecular formula C18H18FNO2S and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-fluoro-5-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine.

Molecular Properties

Compound Name2-fluoro-5-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
PubChem CID22917570
Molecular FormulaC18H18FNO2S
Molecular Weight331.41 g/mol
Exact Mass331.10
IUPAC Name2-fluoro-5-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
SMILESCC1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(F)nc2)C1
InChIInChI=1S/C18H18FNO2S/c1-12-9-16(13-3-6-15(7-4-13)23(2,21)22)17(10-12)14-5-8-18(19)20-11-14/h3-8,11-12H,9-10H2,1-2H3
InChIKeyCQTFHCZYHSESGM-UHFFFAOYSA-N
XLogP3.96
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine?
The IUPAC name of 2-fluoro-5-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine (CID 22917570) is 2-fluoro-5-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine.
What is the SMILES notation for 2-fluoro-5-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine?
The canonical SMILES for 2-fluoro-5-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine is CC1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(F)nc2)C1.
What is the InChIKey of 2-fluoro-5-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine?
The InChIKey is CQTFHCZYHSESGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2S/c1-12-9-16(13-3-6-15(7-4-13)23(2,21)22)17(10-12)14-5-8-18(19)20-11-14/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 2-fluoro-5-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine?
2-fluoro-5-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine has a molecular weight of 331.41 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine is sourced from PubChem (CID 22917570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).