5-(4-fluorophenoxy)-6-(1-methylsulfonylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazole

C23H21FN4O3S — CID 23145556

IUPAC5-(4-fluorophenoxy)-6-(1-methylsulfonylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazole
SMILESCS(=O)(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(F)cc1
InChIInChI=1S/C23H21FN4O3S/c1-32(29,30)28-12-4-6-21(28)17-13-19-20(27-23(26-19)18-5-2-3-11-25-18)14-22(17)31-16-9-7-15(24)8-10-16/h2-3,5,7-11,13-14,21H,4,6,12H2,1H3,(H,26,27)
InChIKeyNJFKMVKAUCLNDA-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.65
Rot. Bonds5

About 5-(4-fluorophenoxy)-6-(1-methylsulfonylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazole

5-(4-fluorophenoxy)-6-(1-methylsulfonylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazole (PubChem CID 23145556) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is 5-(4-fluorophenoxy)-6-(1-methylsulfonylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazole.

Molecular Properties

Compound Name5-(4-fluorophenoxy)-6-(1-methylsulfonylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazole
PubChem CID23145556
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name5-(4-fluorophenoxy)-6-(1-methylsulfonylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazole
SMILESCS(=O)(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(F)cc1
InChIInChI=1S/C23H21FN4O3S/c1-32(29,30)28-12-4-6-21(28)17-13-19-20(27-23(26-19)18-5-2-3-11-25-18)14-22(17)31-16-9-7-15(24)8-10-16/h2-3,5,7-11,13-14,21H,4,6,12H2,1H3,(H,26,27)
InChIKeyNJFKMVKAUCLNDA-UHFFFAOYSA-N
XLogP4.65
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Kallikrein 5-IN-2
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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenoxy)-6-(1-methylsulfonylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazole?
The IUPAC name of 5-(4-fluorophenoxy)-6-(1-methylsulfonylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazole (CID 23145556) is 5-(4-fluorophenoxy)-6-(1-methylsulfonylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazole.
What is the SMILES notation for 5-(4-fluorophenoxy)-6-(1-methylsulfonylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazole?
The canonical SMILES for 5-(4-fluorophenoxy)-6-(1-methylsulfonylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazole is CS(=O)(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenoxy)-6-(1-methylsulfonylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazole?
The InChIKey is NJFKMVKAUCLNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-32(29,30)28-12-4-6-21(28)17-13-19-20(27-23(26-19)18-5-2-3-11-25-18)14-22(17)31-16-9-7-15(24)8-10-16/h2-3,5,7-11,13-14,21H,4,6,12H2,1H3,(H,26,27).
What are the key properties of 5-(4-fluorophenoxy)-6-(1-methylsulfonylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazole?
5-(4-fluorophenoxy)-6-(1-methylsulfonylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazole has a molecular weight of 452.51 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenoxy)-6-(1-methylsulfonylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazole is sourced from PubChem (CID 23145556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).