2-[3-ethoxysulfanyloxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,5-dimethylpyrazolo[3,4-b]pyridin-3-one

C18H16F3N5O3S — CID 163790798

IUPAC2-[3-ethoxysulfanyloxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,5-dimethylpyrazolo[3,4-b]pyridin-3-one
SMILESCCOSOc1c(-n2c(=O)c3cc(C)cnc3n2C)nc2ccc(C(F)(F)F)cn12
InChIInChI=1S/C18H16F3N5O3S/c1-4-28-30-29-17-15(23-13-6-5-11(9-25(13)17)18(19,20)21)26-16(27)12-7-10(2)8-22-14(12)24(26)3/h5-9H,4H2,1-3H3
InChIKeyMWNWMXXRMSBYHD-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.68
Rot. Bonds5

About 2-[3-ethoxysulfanyloxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,5-dimethylpyrazolo[3,4-b]pyridin-3-one

2-[3-ethoxysulfanyloxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,5-dimethylpyrazolo[3,4-b]pyridin-3-one (PubChem CID 163790798) has the molecular formula C18H16F3N5O3S and a molecular weight of 439.42 g/mol. Its IUPAC name is 2-[3-ethoxysulfanyloxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,5-dimethylpyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name2-[3-ethoxysulfanyloxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,5-dimethylpyrazolo[3,4-b]pyridin-3-one
PubChem CID163790798
Molecular FormulaC18H16F3N5O3S
Molecular Weight439.42 g/mol
Exact Mass439.09
IUPAC Name2-[3-ethoxysulfanyloxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,5-dimethylpyrazolo[3,4-b]pyridin-3-one
SMILESCCOSOc1c(-n2c(=O)c3cc(C)cnc3n2C)nc2ccc(C(F)(F)F)cn12
InChIInChI=1S/C18H16F3N5O3S/c1-4-28-30-29-17-15(23-13-6-5-11(9-25(13)17)18(19,20)21)26-16(27)12-7-10(2)8-22-14(12)24(26)3/h5-9H,4H2,1-3H3
InChIKeyMWNWMXXRMSBYHD-UHFFFAOYSA-N
XLogP3.68
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloropyrazin-2-yl)-3-ethoxysulfanyloxy-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 153412150
2-(6-bromo-3-ethoxysulfanyloxyimidazo[1,2-a]pyridin-2-yl)-6-methylisoquinolin-1-one
CID 164960572
3-ethoxysulfanyloxy-2-[5-(2,2,3,3-tetrafluoropropoxy)pyrazin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 153412147
6-bromo-3-ethoxysulfanyloxy-2-fluoroimidazo[1,2-a]pyridine
CID 164816748
3-ethylsulfonyl-2-fluoro-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 163663312
5-[3-butyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-one
CID 166876448
6-(5-ethoxy-3-ethoxysulfanyloxy-2-pyridinyl)-2-methylimidazo[1,2-c]pyrimidin-5-one
CID 161271896
3-ethylsulfanyl-2-(1-methylimidazol-2-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 163221579
methyl 3-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
CID 46941700
ethyl [5-methyl-4-oxo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-2-yl] carbonate
CID 67756599
6-(2,2-difluoropropoxy)-3-[3-ethylsulfanyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1-methylpyridin-2-one
CID 157313301
2-[5-(2,2-dichloroethenyl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 170514772

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxysulfanyloxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,5-dimethylpyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 2-[3-ethoxysulfanyloxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,5-dimethylpyrazolo[3,4-b]pyridin-3-one (CID 163790798) is 2-[3-ethoxysulfanyloxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,5-dimethylpyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 2-[3-ethoxysulfanyloxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,5-dimethylpyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 2-[3-ethoxysulfanyloxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,5-dimethylpyrazolo[3,4-b]pyridin-3-one is CCOSOc1c(-n2c(=O)c3cc(C)cnc3n2C)nc2ccc(C(F)(F)F)cn12.
What is the InChIKey of 2-[3-ethoxysulfanyloxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,5-dimethylpyrazolo[3,4-b]pyridin-3-one?
The InChIKey is MWNWMXXRMSBYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3S/c1-4-28-30-29-17-15(23-13-6-5-11(9-25(13)17)18(19,20)21)26-16(27)12-7-10(2)8-22-14(12)24(26)3/h5-9H,4H2,1-3H3.
What are the key properties of 2-[3-ethoxysulfanyloxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,5-dimethylpyrazolo[3,4-b]pyridin-3-one?
2-[3-ethoxysulfanyloxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,5-dimethylpyrazolo[3,4-b]pyridin-3-one has a molecular weight of 439.42 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxysulfanyloxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,5-dimethylpyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 163790798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).