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

C22H20F3N5O4S — CID 137401221

IUPAC1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one
SMILESCCS(=O)(=O)c1cc2c(cc1-c1nc3cc(C(F)(F)F)cnc3n1C)n(C(=O)C1CC1)c(=O)n2C
InChIInChI=1S/C22H20F3N5O4S/c1-4-35(33,34)17-9-15-16(30(21(32)28(15)2)20(31)11-5-6-11)8-13(17)18-27-14-7-12(22(23,24)25)10-26-19(14)29(18)3/h7-11H,4-6H2,1-3H3
InChIKeyJRAAUDFPOWGCJX-UHFFFAOYSA-N
MW507.49 g/mol
LogP3.15
Rot. Bonds4

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

1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one (PubChem CID 137401221) has the molecular formula C22H20F3N5O4S and a molecular weight of 507.49 g/mol. Its IUPAC name is 1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one
PubChem CID137401221
Molecular FormulaC22H20F3N5O4S
Molecular Weight507.49 g/mol
Exact Mass507.12
IUPAC Name1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one
SMILESCCS(=O)(=O)c1cc2c(cc1-c1nc3cc(C(F)(F)F)cnc3n1C)n(C(=O)C1CC1)c(=O)n2C
InChIInChI=1S/C22H20F3N5O4S/c1-4-35(33,34)17-9-15-16(30(21(32)28(15)2)20(31)11-5-6-11)8-13(17)18-27-14-7-12(22(23,24)25)10-26-19(14)29(18)3/h7-11H,4-6H2,1-3H3
InChIKeyJRAAUDFPOWGCJX-UHFFFAOYSA-N
XLogP3.15
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one?
The IUPAC name of 1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one (CID 137401221) is 1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one.
What is the SMILES notation for 1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one?
The canonical SMILES for 1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one is CCS(=O)(=O)c1cc2c(cc1-c1nc3cc(C(F)(F)F)cnc3n1C)n(C(=O)C1CC1)c(=O)n2C.
What is the InChIKey of 1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one?
The InChIKey is JRAAUDFPOWGCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4S/c1-4-35(33,34)17-9-15-16(30(21(32)28(15)2)20(31)11-5-6-11)8-13(17)18-27-14-7-12(22(23,24)25)10-26-19(14)29(18)3/h7-11H,4-6H2,1-3H3.
What are the key properties of 1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one?
1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one has a molecular weight of 507.49 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one is sourced from PubChem (CID 137401221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).