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

C21H20F4N4O3S — CID 122522810

IUPAC5-fluoro-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one
SMILESCS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccc(F)cc32)cc2cnccc21
InChIInChI=1S/C21H20F4N4O3S/c1-33(31,32)8-2-7-27-16(9-14-11-26-6-5-17(14)27)12-28-19-10-15(22)3-4-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3
InChIKeyBXNCWFNLTOWBGK-UHFFFAOYSA-N
MW484.48 g/mol
LogP3.34
Rot. Bonds7

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

5-fluoro-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one (PubChem CID 122522810) has the molecular formula C21H20F4N4O3S and a molecular weight of 484.48 g/mol. Its IUPAC name is 5-fluoro-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one.

Molecular Properties

Compound Name5-fluoro-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one
PubChem CID122522810
Molecular FormulaC21H20F4N4O3S
Molecular Weight484.48 g/mol
Exact Mass484.12
IUPAC Name5-fluoro-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one
SMILESCS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccc(F)cc32)cc2cnccc21
InChIInChI=1S/C21H20F4N4O3S/c1-33(31,32)8-2-7-27-16(9-14-11-26-6-5-17(14)27)12-28-19-10-15(22)3-4-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3
InChIKeyBXNCWFNLTOWBGK-UHFFFAOYSA-N
XLogP3.34
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-methyl-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one
CID 122520249
3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropyl-7-methylimidazo[4,5-c]pyridin-2-one
CID 72703564
1-(3-methylsulfonylpropyl)imidazo[4,5-c]pyridin-2-amine
CID 79296529
1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86293481
6-fluoro-3-iodo-1-(3-methylsulfonylpropyl)indazole
CID 71574937
N-[4-[[3-[[5-fluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]phenyl]methanesulfonamide
CID 18334914
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
4-[6-fluoro-2-[(2-oxo-1-propan-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile
CID 18334752
4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-amine
CID 115508787
[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methanol
CID 118915052
2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole
CID 115509367
butane;methoxymethylbenzene;3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
CID 142101769

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-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-fluoro-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one (CID 122522810) is 5-fluoro-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-fluoro-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-fluoro-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one is CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccc(F)cc32)cc2cnccc21.
What is the InChIKey of 5-fluoro-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one?
The InChIKey is BXNCWFNLTOWBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O3S/c1-33(31,32)8-2-7-27-16(9-14-11-26-6-5-17(14)27)12-28-19-10-15(22)3-4-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3.
What are the key properties of 5-fluoro-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one?
5-fluoro-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 484.48 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-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 122522810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).