5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1H-benzimidazol-2-one

C18H16F3N5O3S — CID 137401715

IUPAC5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1H-benzimidazol-2-one
SMILESCCS(=O)(=O)c1cc2c(cc1-c1nc3cc(C(F)(F)F)ncc3n1C)[nH]c(=O)n2C
InChIInChI=1S/C18H16F3N5O3S/c1-4-30(28,29)14-7-12-10(24-17(27)26(12)3)5-9(14)16-23-11-6-15(18(19,20)21)22-8-13(11)25(16)2/h5-8H,4H2,1-3H3,(H,24,27)
InChIKeyHJCIDKDVTBYGMZ-UHFFFAOYSA-N
MW439.42 g/mol
LogP2.63
Rot. Bonds3

About 5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1H-benzimidazol-2-one

5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1H-benzimidazol-2-one (PubChem CID 137401715) has the molecular formula C18H16F3N5O3S and a molecular weight of 439.42 g/mol. Its IUPAC name is 5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1H-benzimidazol-2-one
PubChem CID137401715
Molecular FormulaC18H16F3N5O3S
Molecular Weight439.42 g/mol
Exact Mass439.09
IUPAC Name5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1H-benzimidazol-2-one
SMILESCCS(=O)(=O)c1cc2c(cc1-c1nc3cc(C(F)(F)F)ncc3n1C)[nH]c(=O)n2C
InChIInChI=1S/C18H16F3N5O3S/c1-4-30(28,29)14-7-12-10(24-17(27)26(12)3)5-9(14)16-23-11-6-15(18(19,20)21)22-8-13(11)25(16)2/h5-8H,4H2,1-3H3,(H,24,27)
InChIKeyHJCIDKDVTBYGMZ-UHFFFAOYSA-N
XLogP2.63
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1H-benzimidazol-2-one?
The IUPAC name of 5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1H-benzimidazol-2-one (CID 137401715) is 5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1H-benzimidazol-2-one is CCS(=O)(=O)c1cc2c(cc1-c1nc3cc(C(F)(F)F)ncc3n1C)[nH]c(=O)n2C.
What is the InChIKey of 5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1H-benzimidazol-2-one?
The InChIKey is HJCIDKDVTBYGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3S/c1-4-30(28,29)14-7-12-10(24-17(27)26(12)3)5-9(14)16-23-11-6-15(18(19,20)21)22-8-13(11)25(16)2/h5-8H,4H2,1-3H3,(H,24,27).
What are the key properties of 5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1H-benzimidazol-2-one?
5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1H-benzimidazol-2-one has a molecular weight of 439.42 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 137401715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).