2-[(3-fluorophenyl)methyl]-6-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine

C20H21FN4O2S — CID 95818487

IUPAC2-[(3-fluorophenyl)methyl]-6-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine
SMILESCn1cnc(S(=O)(=O)N2CCC[C@H]2c2cccc(Cc3cccc(F)c3)n2)c1
InChIInChI=1S/C20H21FN4O2S/c1-24-13-20(22-14-24)28(26,27)25-10-4-9-19(25)18-8-3-7-17(23-18)12-15-5-2-6-16(21)11-15/h2-3,5-8,11,13-14,19H,4,9-10,12H2,1H3/t19-/m0/s1
InChIKeyWHLFRTZFOZPQKL-IBGZPJMESA-N
MW400.48 g/mol
LogP3.07
Rot. Bonds5

About 2-[(3-fluorophenyl)methyl]-6-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine

2-[(3-fluorophenyl)methyl]-6-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine (PubChem CID 95818487) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-6-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-6-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine
PubChem CID95818487
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name2-[(3-fluorophenyl)methyl]-6-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine
SMILESCn1cnc(S(=O)(=O)N2CCC[C@H]2c2cccc(Cc3cccc(F)c3)n2)c1
InChIInChI=1S/C20H21FN4O2S/c1-24-13-20(22-14-24)28(26,27)25-10-4-9-19(25)18-8-3-7-17(23-18)12-15-5-2-6-16(21)11-15/h2-3,5-8,11,13-14,19H,4,9-10,12H2,1H3/t19-/m0/s1
InChIKeyWHLFRTZFOZPQKL-IBGZPJMESA-N
XLogP3.07
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-methoxyphenyl)methyl]-6-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine
CID 95818489
(2R)-2-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 95818112
2-benzyl-6-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 110254506
4-[(4-fluorophenyl)methyl]-2-methyl-6-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine
CID 92617111
2-[(4-fluorophenyl)methyl]-6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyridine
CID 95817970
4-[(2-chlorophenyl)methyl]-2-methyl-6-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine
CID 92617109
N,2-dimethyl-6-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyrimidin-4-amine
CID 124998979
1-[2-(3-fluorophenyl)acetyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201989
5-(3-fluorophenyl)-4-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]pyrimidin-2-amine
CID 110267000
(3R)-3-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 95809657
2-(3-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 56918990
5-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]pyrazolo[1,5-a]pyrimidine
CID 124979504

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-6-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-6-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine (CID 95818487) is 2-[(3-fluorophenyl)methyl]-6-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-6-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-6-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine is Cn1cnc(S(=O)(=O)N2CCC[C@H]2c2cccc(Cc3cccc(F)c3)n2)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-6-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine?
The InChIKey is WHLFRTZFOZPQKL-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-24-13-20(22-14-24)28(26,27)25-10-4-9-19(25)18-8-3-7-17(23-18)12-15-5-2-6-16(21)11-15/h2-3,5-8,11,13-14,19H,4,9-10,12H2,1H3/t19-/m0/s1.
What are the key properties of 2-[(3-fluorophenyl)methyl]-6-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine?
2-[(3-fluorophenyl)methyl]-6-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine has a molecular weight of 400.48 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-6-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine is sourced from PubChem (CID 95818487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).