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

C25H24N4O5S — CID 67482427

IUPAC1-[(2R,4R)-4-hydroxy-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](O)C[C@@H]1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H24N4O5S/c1-15(30)29-14-16(31)11-23(29)19-12-21-22(28-25(27-21)20-5-3-4-10-26-20)13-24(19)34-17-6-8-18(9-7-17)35(2,32)33/h3-10,12-13,16,23,31H,11,14H2,1-2H3,(H,27,28)/t16-,23-/m1/s1
InChIKeyJHJXGRZUEWKMLG-WAIKUNEKSA-N
MW492.56 g/mol
LogP3.47
Rot. Bonds5

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

1-[(2R,4R)-4-hydroxy-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone (PubChem CID 67482427) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is 1-[(2R,4R)-4-hydroxy-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4R)-4-hydroxy-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
PubChem CID67482427
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name1-[(2R,4R)-4-hydroxy-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](O)C[C@@H]1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H24N4O5S/c1-15(30)29-14-16(31)11-23(29)19-12-21-22(28-25(27-21)20-5-3-4-10-26-20)13-24(19)34-17-6-8-18(9-7-17)35(2,32)33/h3-10,12-13,16,23,31H,11,14H2,1-2H3,(H,27,28)/t16-,23-/m1/s1
InChIKeyJHJXGRZUEWKMLG-WAIKUNEKSA-N
XLogP3.47
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-4-hydroxy-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,4R)-4-hydroxy-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone (CID 67482427) is 1-[(2R,4R)-4-hydroxy-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,4R)-4-hydroxy-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,4R)-4-hydroxy-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1C[C@H](O)C[C@@H]1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[(2R,4R)-4-hydroxy-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is JHJXGRZUEWKMLG-WAIKUNEKSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-15(30)29-14-16(31)11-23(29)19-12-21-22(28-25(27-21)20-5-3-4-10-26-20)13-24(19)34-17-6-8-18(9-7-17)35(2,32)33/h3-10,12-13,16,23,31H,11,14H2,1-2H3,(H,27,28)/t16-,23-/m1/s1.
What are the key properties of 1-[(2R,4R)-4-hydroxy-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?
1-[(2R,4R)-4-hydroxy-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 492.56 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-4-hydroxy-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 67482427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).