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

C21H23FN4O2S — CID 92617111

IUPAC4-[(4-fluorophenyl)methyl]-2-methyl-6-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine
SMILESCc1cc(Cc2ccc(F)cc2)cc([C@H]2CCCN2S(=O)(=O)c2cn(C)cn2)n1
InChIInChI=1S/C21H23FN4O2S/c1-15-10-17(11-16-5-7-18(22)8-6-16)12-19(24-15)20-4-3-9-26(20)29(27,28)21-13-25(2)14-23-21/h5-8,10,12-14,20H,3-4,9,11H2,1-2H3/t20-/m1/s1
InChIKeyWZEJEIUDVGUQEL-HXUWFJFHSA-N
MW414.51 g/mol
LogP3.38
Rot. Bonds5

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

4-[(4-fluorophenyl)methyl]-2-methyl-6-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine (PubChem CID 92617111) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-2-methyl-6-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-2-methyl-6-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine
PubChem CID92617111
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name4-[(4-fluorophenyl)methyl]-2-methyl-6-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine
SMILESCc1cc(Cc2ccc(F)cc2)cc([C@H]2CCCN2S(=O)(=O)c2cn(C)cn2)n1
InChIInChI=1S/C21H23FN4O2S/c1-15-10-17(11-16-5-7-18(22)8-6-16)12-19(24-15)20-4-3-9-26(20)29(27,28)21-13-25(2)14-23-21/h5-8,10,12-14,20H,3-4,9,11H2,1-2H3/t20-/m1/s1
InChIKeyWZEJEIUDVGUQEL-HXUWFJFHSA-N
XLogP3.38
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-2-methyl-6-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-2-methyl-6-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine (CID 92617111) is 4-[(4-fluorophenyl)methyl]-2-methyl-6-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-2-methyl-6-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-2-methyl-6-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine is Cc1cc(Cc2ccc(F)cc2)cc([C@H]2CCCN2S(=O)(=O)c2cn(C)cn2)n1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-2-methyl-6-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine?
The InChIKey is WZEJEIUDVGUQEL-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-15-10-17(11-16-5-7-18(22)8-6-16)12-19(24-15)20-4-3-9-26(20)29(27,28)21-13-25(2)14-23-21/h5-8,10,12-14,20H,3-4,9,11H2,1-2H3/t20-/m1/s1.
What are the key properties of 4-[(4-fluorophenyl)methyl]-2-methyl-6-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine?
4-[(4-fluorophenyl)methyl]-2-methyl-6-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine has a molecular weight of 414.51 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-2-methyl-6-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine is sourced from PubChem (CID 92617111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).