6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonylpyridine-2-carboxylic acid

C18H17F3N4O5S — CID 135333610

IUPAC6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonylpyridine-2-carboxylic acid
SMILESCCn1c(C(F)(F)F)cc2nc(-c3nc(C(=O)O)ccc3S(=O)(=O)CC)n(C)c2c1=O
InChIInChI=1S/C18H17F3N4O5S/c1-4-25-12(18(19,20)21)8-10-14(16(25)26)24(3)15(23-10)13-11(31(29,30)5-2)7-6-9(22-13)17(27)28/h6-8H,4-5H2,1-3H3,(H,27,28)
InChIKeyHGOLJSPDOZLFOY-UHFFFAOYSA-N
MW458.42 g/mol
LogP2.33
Rot. Bonds5

About 6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonylpyridine-2-carboxylic acid

6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonylpyridine-2-carboxylic acid (PubChem CID 135333610) has the molecular formula C18H17F3N4O5S and a molecular weight of 458.42 g/mol. Its IUPAC name is 6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonylpyridine-2-carboxylic acid
PubChem CID135333610
Molecular FormulaC18H17F3N4O5S
Molecular Weight458.42 g/mol
Exact Mass458.09
IUPAC Name6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonylpyridine-2-carboxylic acid
SMILESCCn1c(C(F)(F)F)cc2nc(-c3nc(C(=O)O)ccc3S(=O)(=O)CC)n(C)c2c1=O
InChIInChI=1S/C18H17F3N4O5S/c1-4-25-12(18(19,20)21)8-10-14(16(25)26)24(3)15(23-10)13-11(31(29,30)5-2)7-6-9(22-13)17(27)28/h6-8H,4-5H2,1-3H3,(H,27,28)
InChIKeyHGOLJSPDOZLFOY-UHFFFAOYSA-N
XLogP2.33
TPSA124.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonylpyridine-2-carboxylic acid?
The IUPAC name of 6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonylpyridine-2-carboxylic acid (CID 135333610) is 6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonylpyridine-2-carboxylic acid?
The canonical SMILES for 6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonylpyridine-2-carboxylic acid is CCn1c(C(F)(F)F)cc2nc(-c3nc(C(=O)O)ccc3S(=O)(=O)CC)n(C)c2c1=O.
What is the InChIKey of 6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonylpyridine-2-carboxylic acid?
The InChIKey is HGOLJSPDOZLFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O5S/c1-4-25-12(18(19,20)21)8-10-14(16(25)26)24(3)15(23-10)13-11(31(29,30)5-2)7-6-9(22-13)17(27)28/h6-8H,4-5H2,1-3H3,(H,27,28).
What are the key properties of 6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonylpyridine-2-carboxylic acid?
6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonylpyridine-2-carboxylic acid has a molecular weight of 458.42 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonylpyridine-2-carboxylic acid is sourced from PubChem (CID 135333610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).