2-[[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-(ethylsulfonimidoyl)-3-pyridinyl]oxy]-2-methylpropanenitrile

C21H23F3N6O3S — CID 166152815

IUPAC2-[[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-(ethylsulfonimidoyl)-3-pyridinyl]oxy]-2-methylpropanenitrile
SMILES[H]N=[S@](=O)(CC)c1cc(OC(C)(C)C#N)cnc1-c1nc2cc(C(F)(F)F)n(CC)c(=O)c2n1C
InChIInChI=1S/C21H23F3N6O3S/c1-6-30-15(21(22,23)24)9-13-17(19(30)31)29(5)18(28-13)16-14(34(26,32)7-2)8-12(10-27-16)33-20(3,4)11-25/h8-10,26H,6-7H2,1-5H3/t34-/m0/s1
InChIKeyBNTJPFFQNAUBOJ-UMSFTDKQSA-N
MW496.52 g/mol
LogP3.94
Rot. Bonds6

About 2-[[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-(ethylsulfonimidoyl)-3-pyridinyl]oxy]-2-methylpropanenitrile

2-[[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-(ethylsulfonimidoyl)-3-pyridinyl]oxy]-2-methylpropanenitrile (PubChem CID 166152815) has the molecular formula C21H23F3N6O3S and a molecular weight of 496.52 g/mol. Its IUPAC name is 2-[[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-(ethylsulfonimidoyl)-3-pyridinyl]oxy]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-(ethylsulfonimidoyl)-3-pyridinyl]oxy]-2-methylpropanenitrile
PubChem CID166152815
Molecular FormulaC21H23F3N6O3S
Molecular Weight496.52 g/mol
Exact Mass496.15
IUPAC Name2-[[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-(ethylsulfonimidoyl)-3-pyridinyl]oxy]-2-methylpropanenitrile
SMILES[H]N=[S@](=O)(CC)c1cc(OC(C)(C)C#N)cnc1-c1nc2cc(C(F)(F)F)n(CC)c(=O)c2n1C
InChIInChI=1S/C21H23F3N6O3S/c1-6-30-15(21(22,23)24)9-13-17(19(30)31)29(5)18(28-13)16-14(34(26,32)7-2)8-12(10-27-16)33-20(3,4)11-25/h8-10,26H,6-7H2,1-5H3/t34-/m0/s1
InChIKeyBNTJPFFQNAUBOJ-UMSFTDKQSA-N
XLogP3.94
TPSA126.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-(ethylsulfonimidoyl)-3-pyridinyl]oxy]-2-methylpropanenitrile with MolForge

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Related Compounds

6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonylpyridine-2-carboxylic acid
CID 135333610
2-[[5-(ethylsulfonimidoyl)-6-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile
CID 146467202
5-ethyl-2-(3-ethylsulfonyl-6-phenyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 140936434
5-benzyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 118900962
2-(6-amino-5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 135333725
2-methyl-2-[[6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-propyl-3-pyridinyl]oxy]propanenitrile;sulfur monoxide
CID 171789656
[5-bromo-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
CID 176948918
N-[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-ethylsulfinyl-3-pyridinyl]-N-methylcyclopropanesulfinamide
CID 155172182
[5-cyclopropyl-2-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
CID 168736520
tert-butyl N-[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-methyl-2-pyridinyl]carbamate;methane;oxaldehyde;propane
CID 145311445
2-[3-ethylsulfonyl-6-(triazol-2-yl)-2-pyridinyl]-5-methoxy-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 134466883
2-[3-ethylsulfonyl-4-[5-methoxy-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile
CID 134466847

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-(ethylsulfonimidoyl)-3-pyridinyl]oxy]-2-methylpropanenitrile?
The IUPAC name of 2-[[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-(ethylsulfonimidoyl)-3-pyridinyl]oxy]-2-methylpropanenitrile (CID 166152815) is 2-[[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-(ethylsulfonimidoyl)-3-pyridinyl]oxy]-2-methylpropanenitrile.
What is the SMILES notation for 2-[[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-(ethylsulfonimidoyl)-3-pyridinyl]oxy]-2-methylpropanenitrile?
The canonical SMILES for 2-[[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-(ethylsulfonimidoyl)-3-pyridinyl]oxy]-2-methylpropanenitrile is [H]N=[S@](=O)(CC)c1cc(OC(C)(C)C#N)cnc1-c1nc2cc(C(F)(F)F)n(CC)c(=O)c2n1C.
What is the InChIKey of 2-[[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-(ethylsulfonimidoyl)-3-pyridinyl]oxy]-2-methylpropanenitrile?
The InChIKey is BNTJPFFQNAUBOJ-UMSFTDKQSA-N. The full InChI is InChI=1S/C21H23F3N6O3S/c1-6-30-15(21(22,23)24)9-13-17(19(30)31)29(5)18(28-13)16-14(34(26,32)7-2)8-12(10-27-16)33-20(3,4)11-25/h8-10,26H,6-7H2,1-5H3/t34-/m0/s1.
What are the key properties of 2-[[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-(ethylsulfonimidoyl)-3-pyridinyl]oxy]-2-methylpropanenitrile?
2-[[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-(ethylsulfonimidoyl)-3-pyridinyl]oxy]-2-methylpropanenitrile has a molecular weight of 496.52 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-(ethylsulfonimidoyl)-3-pyridinyl]oxy]-2-methylpropanenitrile is sourced from PubChem (CID 166152815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).