3-[[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one

C21H22F3N5O3S — CID 18334841

IUPAC3-[[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESCCS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)nc2ccccc21
InChIInChI=1S/C21H22F3N5O3S/c1-2-33(31,32)11-5-10-27-16-7-4-3-6-15(16)26-19(27)13-28-18-12-25-9-8-17(18)29(20(28)30)14-21(22,23)24/h3-4,6-9,12H,2,5,10-11,13-14H2,1H3
InChIKeyPVHYQHOKILNVBA-UHFFFAOYSA-N
MW481.50 g/mol
LogP2.98
Rot. Bonds8

About 3-[[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one

3-[[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (PubChem CID 18334841) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is 3-[[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
PubChem CID18334841
Molecular FormulaC21H22F3N5O3S
Molecular Weight481.50 g/mol
Exact Mass481.14
IUPAC Name3-[[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESCCS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)nc2ccccc21
InChIInChI=1S/C21H22F3N5O3S/c1-2-33(31,32)11-5-10-27-16-7-4-3-6-15(16)26-19(27)13-28-18-12-25-9-8-17(18)29(20(28)30)14-21(22,23)24/h3-4,6-9,12H,2,5,10-11,13-14H2,1H3
InChIKeyPVHYQHOKILNVBA-UHFFFAOYSA-N
XLogP2.98
TPSA91.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (CID 18334841) is 3-[[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is CCS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)nc2ccccc21.
What is the InChIKey of 3-[[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is PVHYQHOKILNVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c1-2-33(31,32)11-5-10-27-16-7-4-3-6-15(16)26-19(27)13-28-18-12-25-9-8-17(18)29(20(28)30)14-21(22,23)24/h3-4,6-9,12H,2,5,10-11,13-14H2,1H3.
What are the key properties of 3-[[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
3-[[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 481.50 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 18334841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).