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

C20H20F3N5O3S — CID 18334844

IUPAC3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESCS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)nc2ccccc21
InChIInChI=1S/C20H20F3N5O3S/c1-32(30,31)10-4-9-26-15-6-3-2-5-14(15)25-18(26)12-27-17-11-24-8-7-16(17)28(19(27)29)13-20(21,22)23/h2-3,5-8,11H,4,9-10,12-13H2,1H3
InChIKeyKXNQOQBSLQCPNF-UHFFFAOYSA-N
MW467.47 g/mol
LogP2.59
Rot. Bonds7

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

3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (PubChem CID 18334844) has the molecular formula C20H20F3N5O3S and a molecular weight of 467.47 g/mol. Its IUPAC name is 3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
PubChem CID18334844
Molecular FormulaC20H20F3N5O3S
Molecular Weight467.47 g/mol
Exact Mass467.12
IUPAC Name3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
SMILESCS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)nc2ccccc21
InChIInChI=1S/C20H20F3N5O3S/c1-32(30,31)10-4-9-26-15-6-3-2-5-14(15)25-18(26)12-27-17-11-24-8-7-16(17)28(19(27)29)13-20(21,22)23/h2-3,5-8,11H,4,9-10,12-13H2,1H3
InChIKeyKXNQOQBSLQCPNF-UHFFFAOYSA-N
XLogP2.59
TPSA91.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (CID 18334844) is 3-[[1-(3-methylsulfonylpropyl)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-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)nc2ccccc21.
What is the InChIKey of 3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is KXNQOQBSLQCPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3S/c1-32(30,31)10-4-9-26-15-6-3-2-5-14(15)25-18(26)12-27-17-11-24-8-7-16(17)28(19(27)29)13-20(21,22)23/h2-3,5-8,11H,4,9-10,12-13H2,1H3.
What are the key properties of 3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?
3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 467.47 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 18334844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).