2-[(2S)-1-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]pyridine

C23H28N4O2S — CID 25286200

IUPAC2-[(2S)-1-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]pyridine
SMILESCCS(=O)(=O)c1ncc(CN2CCC[C@H]2c2ccccn2)n1CCc1ccccc1
InChIInChI=1S/C23H28N4O2S/c1-2-30(28,29)23-25-17-20(27(23)16-13-19-9-4-3-5-10-19)18-26-15-8-12-22(26)21-11-6-7-14-24-21/h3-7,9-11,14,17,22H,2,8,12-13,15-16,18H2,1H3/t22-/m0/s1
InChIKeyXTVYCYVYBQCFKD-QFIPXVFZSA-N
MW424.57 g/mol
LogP3.65
Rot. Bonds8

About 2-[(2S)-1-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]pyridine

2-[(2S)-1-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]pyridine (PubChem CID 25286200) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[(2S)-1-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name2-[(2S)-1-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]pyridine
PubChem CID25286200
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name2-[(2S)-1-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]pyridine
SMILESCCS(=O)(=O)c1ncc(CN2CCC[C@H]2c2ccccn2)n1CCc1ccccc1
InChIInChI=1S/C23H28N4O2S/c1-2-30(28,29)23-25-17-20(27(23)16-13-19-9-4-3-5-10-19)18-26-15-8-12-22(26)21-11-6-7-14-24-21/h3-7,9-11,14,17,22H,2,8,12-13,15-16,18H2,1H3/t22-/m0/s1
InChIKeyXTVYCYVYBQCFKD-QFIPXVFZSA-N
XLogP3.65
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]pyridine?
The IUPAC name of 2-[(2S)-1-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]pyridine (CID 25286200) is 2-[(2S)-1-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]pyridine.
What is the SMILES notation for 2-[(2S)-1-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]pyridine?
The canonical SMILES for 2-[(2S)-1-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]pyridine is CCS(=O)(=O)c1ncc(CN2CCC[C@H]2c2ccccn2)n1CCc1ccccc1.
What is the InChIKey of 2-[(2S)-1-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]pyridine?
The InChIKey is XTVYCYVYBQCFKD-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-2-30(28,29)23-25-17-20(27(23)16-13-19-9-4-3-5-10-19)18-26-15-8-12-22(26)21-11-6-7-14-24-21/h3-7,9-11,14,17,22H,2,8,12-13,15-16,18H2,1H3/t22-/m0/s1.
What are the key properties of 2-[(2S)-1-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]pyridine?
2-[(2S)-1-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]pyridine has a molecular weight of 424.57 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]pyridine is sourced from PubChem (CID 25286200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).