2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethanone;N-[2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]hydroxylamine

C24H25F6N7O2S2 — CID 157456060

IUPAC2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethanone;N-[2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]hydroxylamine
SMILESCCSCC(=NO)c1nc2cc(C(F)(F)F)cnc2n1C.CCSCC(=O)c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C12H13F3N4OS.C12H12F3N3OS/c1-3-21-6-9(18-20)11-17-8-4-7(12(13,14)15)5-16-10(8)19(11)2;1-3-20-6-9(19)11-17-8-4-7(12(13,14)15)5-16-10(8)18(11)2/h4-5,20H,3,6H2,1-2H3;4-5H,3,6H2,1-2H3
InChIKeyBTJIJLVQBLNHIT-UHFFFAOYSA-N
MW621.63 g/mol
LogP5.84
Rot. Bonds8

About 2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethanone;N-[2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]hydroxylamine

2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethanone;N-[2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]hydroxylamine (PubChem CID 157456060) has the molecular formula C24H25F6N7O2S2 and a molecular weight of 621.63 g/mol. Its IUPAC name is 2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethanone;N-[2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethanone;N-[2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]hydroxylamine
PubChem CID157456060
Molecular FormulaC24H25F6N7O2S2
Molecular Weight621.63 g/mol
Exact Mass621.14
IUPAC Name2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethanone;N-[2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]hydroxylamine
SMILESCCSCC(=NO)c1nc2cc(C(F)(F)F)cnc2n1C.CCSCC(=O)c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C12H13F3N4OS.C12H12F3N3OS/c1-3-21-6-9(18-20)11-17-8-4-7(12(13,14)15)5-16-10(8)19(11)2;1-3-20-6-9(19)11-17-8-4-7(12(13,14)15)5-16-10(8)18(11)2/h4-5,20H,3,6H2,1-2H3;4-5H,3,6H2,1-2H3
InChIKeyBTJIJLVQBLNHIT-UHFFFAOYSA-N
XLogP5.84
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.63
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[2-ethylsulfonyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]amino] acetate
CID 142305716
N-[(E)-2-methylbut-1-enyl]-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]propan-1-imine
CID 166694604
2-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]acetic acid
CID 175052393
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 90275803
methyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate
CID 144690968
1-[2-ethylsulfanyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]butan-1-one
CID 177236224
3-[ethyl-[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea
CID 118086396
2-(5-ethyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 162488587
1-ethyl-5-ethylsulfanyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one
CID 137380193
3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride
CID 90382210
2-(2-ethylsulfanylimidazo[1,2-a]pyridin-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 155390432
2-chloro-4-ethylsulfanyl-N,N-dihydroxy-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]aniline
CID 162611112

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethanone;N-[2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]hydroxylamine?
The IUPAC name of 2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethanone;N-[2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]hydroxylamine (CID 157456060) is 2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethanone;N-[2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]hydroxylamine.
What is the SMILES notation for 2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethanone;N-[2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]hydroxylamine?
The canonical SMILES for 2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethanone;N-[2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]hydroxylamine is CCSCC(=NO)c1nc2cc(C(F)(F)F)cnc2n1C.CCSCC(=O)c1nc2cc(C(F)(F)F)cnc2n1C.
What is the InChIKey of 2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethanone;N-[2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]hydroxylamine?
The InChIKey is BTJIJLVQBLNHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4OS.C12H12F3N3OS/c1-3-21-6-9(18-20)11-17-8-4-7(12(13,14)15)5-16-10(8)19(11)2;1-3-20-6-9(19)11-17-8-4-7(12(13,14)15)5-16-10(8)18(11)2/h4-5,20H,3,6H2,1-2H3;4-5H,3,6H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethanone;N-[2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]hydroxylamine?
2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethanone;N-[2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]hydroxylamine has a molecular weight of 621.63 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethanone;N-[2-ethylsulfanyl-1-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 157456060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).