5-methyl-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one

C22H23F3N4O3S — CID 122520249

IUPAC5-methyl-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one
SMILESCc1ccc2c(c1)n(Cc1cc3cnccc3n1CCCS(C)(=O)=O)c(=O)n2CC(F)(F)F
InChIInChI=1S/C22H23F3N4O3S/c1-15-4-5-19-20(10-15)28(21(30)29(19)14-22(23,24)25)13-17-11-16-12-26-7-6-18(16)27(17)8-3-9-33(2,31)32/h4-7,10-12H,3,8-9,13-14H2,1-2H3
InChIKeyRKOQMTYBONCTGD-UHFFFAOYSA-N
MW480.51 g/mol
LogP3.51
Rot. Bonds7

About 5-methyl-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one

5-methyl-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one (PubChem CID 122520249) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is 5-methyl-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one.

Molecular Properties

Compound Name5-methyl-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one
PubChem CID122520249
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC Name5-methyl-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one
SMILESCc1ccc2c(c1)n(Cc1cc3cnccc3n1CCCS(C)(=O)=O)c(=O)n2CC(F)(F)F
InChIInChI=1S/C22H23F3N4O3S/c1-15-4-5-19-20(10-15)28(21(30)29(19)14-22(23,24)25)13-17-11-16-12-26-7-6-18(16)27(17)8-3-9-33(2,31)32/h4-7,10-12H,3,8-9,13-14H2,1-2H3
InChIKeyRKOQMTYBONCTGD-UHFFFAOYSA-N
XLogP3.51
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-fluoro-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one
CID 122522810
1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;3-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(oxetan-3-yl)benzimidazol-2-one
CID 160518166
3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropyl-7-methylimidazo[4,5-c]pyridin-2-one
CID 72703564
1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86293481
1-(3-methylsulfonylpropyl)imidazo[4,5-c]pyridin-2-amine
CID 79296529
3-[(5-chloro-1-ethylindol-2-yl)methyl]-1-(4-methylphenyl)imidazo[4,5-c]pyridin-2-one
CID 123172244
[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methanol
CID 118915052
butane;methoxymethylbenzene;3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
CID 142101769
4-[[5-bromo-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropyl-2H-pyrido[3,4-b]pyrazin-3-one;1-[[5-bromo-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-6-methylquinoxalin-2-one;1-[[5-bromo-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-7-methylquinoxalin-2-one;4-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropyl-2H-pyrido[3,4-b]pyrazin-3-one;4-[[5-chloro-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-1-cyclopropyl-2H-pyrido[3,4-b]pyrazin-3-one;1-cyclopropyl-4-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2H-pyrido[3,4-b]pyrazin-3-one;1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-6-methylquinoxalin-2-one;1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-7-methylquinoxalin-2-one;1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinoxalin-2-one
CID 159750897
1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(oxetan-3-yl)benzimidazol-2-one;1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one
CID 159751118
1'-[[5-chloro-1-(4-methylsulfonylbutyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 118915050
3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-quinolin-6-ylimidazo[4,5-c]pyridin-2-one
CID 90027867

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one?
The IUPAC name of 5-methyl-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one (CID 122520249) is 5-methyl-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one.
What is the SMILES notation for 5-methyl-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one?
The canonical SMILES for 5-methyl-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one is Cc1ccc2c(c1)n(Cc1cc3cnccc3n1CCCS(C)(=O)=O)c(=O)n2CC(F)(F)F.
What is the InChIKey of 5-methyl-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one?
The InChIKey is RKOQMTYBONCTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c1-15-4-5-19-20(10-15)28(21(30)29(19)14-22(23,24)25)13-17-11-16-12-26-7-6-18(16)27(17)8-3-9-33(2,31)32/h4-7,10-12H,3,8-9,13-14H2,1-2H3.
What are the key properties of 5-methyl-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one?
5-methyl-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one has a molecular weight of 480.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one is sourced from PubChem (CID 122520249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).