1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]ethanone

C17H15F6N3O3S — CID 159170726

IUPAC1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]ethanone
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)Cc1cc(C(F)(F)F)ncc1NC
InChIInChI=1S/C17H15F6N3O3S/c1-3-30(28,29)13-6-10(16(18,19)20)7-26-15(13)12(27)4-9-5-14(17(21,22)23)25-8-11(9)24-2/h5-8,24H,3-4H2,1-2H3
InChIKeyFDAWAHKOZUVDIB-UHFFFAOYSA-N
MW455.38 g/mol
LogP3.77
Rot. Bonds6

About 1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]ethanone

1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]ethanone (PubChem CID 159170726) has the molecular formula C17H15F6N3O3S and a molecular weight of 455.38 g/mol. Its IUPAC name is 1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]ethanone
PubChem CID159170726
Molecular FormulaC17H15F6N3O3S
Molecular Weight455.38 g/mol
Exact Mass455.07
IUPAC Name1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]ethanone
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)Cc1cc(C(F)(F)F)ncc1NC
InChIInChI=1S/C17H15F6N3O3S/c1-3-30(28,29)13-6-10(16(18,19)20)7-26-15(13)12(27)4-9-5-14(17(21,22)23)25-8-11(9)24-2/h5-8,24H,3-4H2,1-2H3
InChIKeyFDAWAHKOZUVDIB-UHFFFAOYSA-N
XLogP3.77
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid
CID 162442570
5-(2-cyanopropan-2-yl)-3-ethylsulfonyl-N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]pyridine-2-carboxamide
CID 142414434
3-ethylsulfonyl-5-(trifluoromethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
CID 118294577
3-ethylsulfonyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 118299060
3-ethylsulfonyl-N-methyl-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 118299006
3-ethylsulfonyl-N-[3-methyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 118533945
2-[4-ethylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118148715
methyl 3-ethylsulfonyl-5-(2-methylbut-3-yn-2-yl)pyridine-2-carboxylate
CID 167547749
N-[4-chloro-2-methyl-6-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 174991573
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazole
CID 126732588
3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine
CID 145380726
2-[5-hydroxy-2-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 131472859

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]ethanone?
The IUPAC name of 1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]ethanone (CID 159170726) is 1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]ethanone.
What is the SMILES notation for 1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]ethanone?
The canonical SMILES for 1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]ethanone is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)Cc1cc(C(F)(F)F)ncc1NC.
What is the InChIKey of 1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]ethanone?
The InChIKey is FDAWAHKOZUVDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6N3O3S/c1-3-30(28,29)13-6-10(16(18,19)20)7-26-15(13)12(27)4-9-5-14(17(21,22)23)25-8-11(9)24-2/h5-8,24H,3-4H2,1-2H3.
What are the key properties of 1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]ethanone?
1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]ethanone has a molecular weight of 455.38 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]ethanone is sourced from PubChem (CID 159170726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).