1-[2-[6-(3-fluoro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone

C25H23FN4O4S — CID 23145182

IUPAC1-[2-[6-(3-fluoro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C25H23FN4O4S/c1-15(31)30-11-5-7-22(30)17-13-20-21(29-25(28-20)19-6-3-4-10-27-19)14-23(17)34-16-8-9-24(18(26)12-16)35(2,32)33/h3-4,6,8-10,12-14,22H,5,7,11H2,1-2H3,(H,28,29)
InChIKeyBYZHLVJXSDAPFG-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.64
Rot. Bonds5

About 1-[2-[6-(3-fluoro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone

1-[2-[6-(3-fluoro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone (PubChem CID 23145182) has the molecular formula C25H23FN4O4S and a molecular weight of 494.55 g/mol. Its IUPAC name is 1-[2-[6-(3-fluoro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[6-(3-fluoro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
PubChem CID23145182
Molecular FormulaC25H23FN4O4S
Molecular Weight494.55 g/mol
Exact Mass494.14
IUPAC Name1-[2-[6-(3-fluoro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C25H23FN4O4S/c1-15(31)30-11-5-7-22(30)17-13-20-21(29-25(28-20)19-6-3-4-10-27-19)14-23(17)34-16-8-9-24(18(26)12-16)35(2,32)33/h3-4,6,8-10,12-14,22H,5,7,11H2,1-2H3,(H,28,29)
InChIKeyBYZHLVJXSDAPFG-UHFFFAOYSA-N
XLogP4.64
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(3-fluoro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-[6-(3-fluoro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone (CID 23145182) is 1-[2-[6-(3-fluoro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[6-(3-fluoro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-[6-(3-fluoro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 1-[2-[6-(3-fluoro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is BYZHLVJXSDAPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O4S/c1-15(31)30-11-5-7-22(30)17-13-20-21(29-25(28-20)19-6-3-4-10-27-19)14-23(17)34-16-8-9-24(18(26)12-16)35(2,32)33/h3-4,6,8-10,12-14,22H,5,7,11H2,1-2H3,(H,28,29).
What are the key properties of 1-[2-[6-(3-fluoro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?
1-[2-[6-(3-fluoro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 494.55 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(3-fluoro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 23145182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).