methyl 6-[6-(1-acetylpyrrolidin-2-yl)-5-(4-methylsulfonylphenoxy)-1H-benzimidazol-2-yl]pyridine-3-carboxylate

C27H26N4O6S — CID 23145539

IUPACmethyl 6-[6-(1-acetylpyrrolidin-2-yl)-5-(4-methylsulfonylphenoxy)-1H-benzimidazol-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2nc3cc(Oc4ccc(S(C)(=O)=O)cc4)c(C4CCCN4C(C)=O)cc3[nH]2)nc1
InChIInChI=1S/C27H26N4O6S/c1-16(32)31-12-4-5-24(31)20-13-22-23(14-25(20)37-18-7-9-19(10-8-18)38(3,34)35)30-26(29-22)21-11-6-17(15-28-21)27(33)36-2/h6-11,13-15,24H,4-5,12H2,1-3H3,(H,29,30)
InChIKeyHFGGIWBFSFCDQA-UHFFFAOYSA-N
MW534.59 g/mol
LogP4.29
Rot. Bonds6

About methyl 6-[6-(1-acetylpyrrolidin-2-yl)-5-(4-methylsulfonylphenoxy)-1H-benzimidazol-2-yl]pyridine-3-carboxylate

methyl 6-[6-(1-acetylpyrrolidin-2-yl)-5-(4-methylsulfonylphenoxy)-1H-benzimidazol-2-yl]pyridine-3-carboxylate (PubChem CID 23145539) has the molecular formula C27H26N4O6S and a molecular weight of 534.59 g/mol. Its IUPAC name is methyl 6-[6-(1-acetylpyrrolidin-2-yl)-5-(4-methylsulfonylphenoxy)-1H-benzimidazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[6-(1-acetylpyrrolidin-2-yl)-5-(4-methylsulfonylphenoxy)-1H-benzimidazol-2-yl]pyridine-3-carboxylate
PubChem CID23145539
Molecular FormulaC27H26N4O6S
Molecular Weight534.59 g/mol
Exact Mass534.16
IUPAC Namemethyl 6-[6-(1-acetylpyrrolidin-2-yl)-5-(4-methylsulfonylphenoxy)-1H-benzimidazol-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2nc3cc(Oc4ccc(S(C)(=O)=O)cc4)c(C4CCCN4C(C)=O)cc3[nH]2)nc1
InChIInChI=1S/C27H26N4O6S/c1-16(32)31-12-4-5-24(31)20-13-22-23(14-25(20)37-18-7-9-19(10-8-18)38(3,34)35)30-26(29-22)21-11-6-17(15-28-21)27(33)36-2/h6-11,13-15,24H,4-5,12H2,1-3H3,(H,29,30)
InChIKeyHFGGIWBFSFCDQA-UHFFFAOYSA-N
XLogP4.29
TPSA131.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-[6-(1-acetylpyrrolidin-2-yl)-5-(4-methylsulfonylphenoxy)-1H-benzimidazol-2-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

1-[2-[6-(3-fluoro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
CID 23145182
1-[2-[2-pyridin-2-yl-6-[4-(pyrrolidine-1-carbonyl)phenoxy]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
CID 23145126
1-[(2R,4R)-4-hydroxy-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
CID 67482427
1-[2-[6-(4-pyrazin-2-ylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
CID 23145202
1-[(2S,4S)-4-fluoro-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
CID 67482526
1-[2-[6-[[6-(hydroxymethyl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
CID 23145233
1-[2-[6-[4-(1,3-oxazol-4-yl)phenoxy]-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
CID 23145517
3-[5-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 23145328
6-[2-(1-fluoroethyl)pyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1H-benzimidazole
CID 23145205
2-[4,5-diamino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidine-1-carboxylic acid
CID 141121810
1-[[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-5-sulfanylpyrrolidin-2-one
CID 141254244
1-[2-(2-pyrazin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-1-yl]ethanone
CID 141121788

Frequently Asked Questions

What is the IUPAC name of methyl 6-[6-(1-acetylpyrrolidin-2-yl)-5-(4-methylsulfonylphenoxy)-1H-benzimidazol-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[6-(1-acetylpyrrolidin-2-yl)-5-(4-methylsulfonylphenoxy)-1H-benzimidazol-2-yl]pyridine-3-carboxylate (CID 23145539) is methyl 6-[6-(1-acetylpyrrolidin-2-yl)-5-(4-methylsulfonylphenoxy)-1H-benzimidazol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[6-(1-acetylpyrrolidin-2-yl)-5-(4-methylsulfonylphenoxy)-1H-benzimidazol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[6-(1-acetylpyrrolidin-2-yl)-5-(4-methylsulfonylphenoxy)-1H-benzimidazol-2-yl]pyridine-3-carboxylate is COC(=O)c1ccc(-c2nc3cc(Oc4ccc(S(C)(=O)=O)cc4)c(C4CCCN4C(C)=O)cc3[nH]2)nc1.
What is the InChIKey of methyl 6-[6-(1-acetylpyrrolidin-2-yl)-5-(4-methylsulfonylphenoxy)-1H-benzimidazol-2-yl]pyridine-3-carboxylate?
The InChIKey is HFGGIWBFSFCDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O6S/c1-16(32)31-12-4-5-24(31)20-13-22-23(14-25(20)37-18-7-9-19(10-8-18)38(3,34)35)30-26(29-22)21-11-6-17(15-28-21)27(33)36-2/h6-11,13-15,24H,4-5,12H2,1-3H3,(H,29,30).
What are the key properties of methyl 6-[6-(1-acetylpyrrolidin-2-yl)-5-(4-methylsulfonylphenoxy)-1H-benzimidazol-2-yl]pyridine-3-carboxylate?
methyl 6-[6-(1-acetylpyrrolidin-2-yl)-5-(4-methylsulfonylphenoxy)-1H-benzimidazol-2-yl]pyridine-3-carboxylate has a molecular weight of 534.59 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[6-(1-acetylpyrrolidin-2-yl)-5-(4-methylsulfonylphenoxy)-1H-benzimidazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 23145539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).