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

C25H23FN4O4S — CID 67482526

IUPAC1-[(2S,4S)-4-fluoro-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](F)C[C@H]1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H23FN4O4S/c1-15(31)30-14-16(26)11-23(30)19-12-21-22(29-25(28-21)20-5-3-4-10-27-20)13-24(19)34-17-6-8-18(9-7-17)35(2,32)33/h3-10,12-13,16,23H,11,14H2,1-2H3,(H,28,29)/t16-,23-/m0/s1
InChIKeyCPNLBPXUEFRQRZ-HJPURHCSSA-N
MW494.55 g/mol
LogP4.45
Rot. Bonds5

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

1-[(2S,4S)-4-fluoro-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone (PubChem CID 67482526) has the molecular formula C25H23FN4O4S and a molecular weight of 494.55 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
PubChem CID67482526
Molecular FormulaC25H23FN4O4S
Molecular Weight494.55 g/mol
Exact Mass494.14
IUPAC Name1-[(2S,4S)-4-fluoro-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](F)C[C@H]1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H23FN4O4S/c1-15(31)30-14-16(26)11-23(30)19-12-21-22(29-25(28-21)20-5-3-4-10-27-20)13-24(19)34-17-6-8-18(9-7-17)35(2,32)33/h3-10,12-13,16,23H,11,14H2,1-2H3,(H,28,29)/t16-,23-/m0/s1
InChIKeyCPNLBPXUEFRQRZ-HJPURHCSSA-N
XLogP4.45
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 ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4S)-4-fluoro-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone (CID 67482526) is 1-[(2S,4S)-4-fluoro-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1C[C@@H](F)C[C@H]1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is CPNLBPXUEFRQRZ-HJPURHCSSA-N. The full InChI is InChI=1S/C25H23FN4O4S/c1-15(31)30-14-16(26)11-23(30)19-12-21-22(29-25(28-21)20-5-3-4-10-27-20)13-24(19)34-17-6-8-18(9-7-17)35(2,32)33/h3-10,12-13,16,23H,11,14H2,1-2H3,(H,28,29)/t16-,23-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?
1-[(2S,4S)-4-fluoro-2-[6-(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 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 67482526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).