1-[3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

C22H22F3N3O4S — CID 163949364

IUPAC1-[3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
SMILESCC(C)n1nc(-c2cc(OC(F)F)ccc2F)c2ncc(C(=O)CC3(C)CS(=O)(=O)C3)cc21
InChIInChI=1S/C22H22F3N3O4S/c1-12(2)28-17-6-13(18(29)8-22(3)10-33(30,31)11-22)9-26-20(17)19(27-28)15-7-14(32-21(24)25)4-5-16(15)23/h4-7,9,12,21H,8,10-11H2,1-3H3
InChIKeyRXYYVVNCDWNXHO-UHFFFAOYSA-N
MW481.50 g/mol
LogP4.43
Rot. Bonds7

About 1-[3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

1-[3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (PubChem CID 163949364) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is 1-[3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.

Molecular Properties

Compound Name1-[3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
PubChem CID163949364
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC Name1-[3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
SMILESCC(C)n1nc(-c2cc(OC(F)F)ccc2F)c2ncc(C(=O)CC3(C)CS(=O)(=O)C3)cc21
InChIInChI=1S/C22H22F3N3O4S/c1-12(2)28-17-6-13(18(29)8-22(3)10-33(30,31)11-22)9-26-20(17)19(27-28)15-7-14(32-21(24)25)4-5-16(15)23/h4-7,9,12,21H,8,10-11H2,1-3H3
InChIKeyRXYYVVNCDWNXHO-UHFFFAOYSA-N
XLogP4.43
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone with MolForge

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Related Compounds

1-[3-(5-cyclobutyloxy-2-fluorophenyl)-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 163452078
1-[3-[2-fluoro-5-(1-fluoroethoxy)phenyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 163903202
3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methylthietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
CID 162358879
1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R,3R)-3-hydroxybutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 163724163
1-[3-[3-(1-fluoroethoxy)phenyl]-1-[(2R,3S)-3-hydroxybutan-2-yl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 163724164
2-(3-methyl-1,1-dioxothietan-3-yl)-1-[1-propan-2-yl-3-[5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[4,3-b]pyridin-6-yl]ethanone
CID 163875153
1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 163577776
1-[1-(3,3-difluorocyclobutyl)-3-[3-(difluoromethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 163644919
1-[3-[3-(1-fluoroethoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 163942667
3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethylthietan-3-amine
CID 162359368
3-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
CID 166858252
1-butan-2-yl-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
CID 162359399

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
The IUPAC name of 1-[3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (CID 163949364) is 1-[3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.
What is the SMILES notation for 1-[3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
The canonical SMILES for 1-[3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is CC(C)n1nc(-c2cc(OC(F)F)ccc2F)c2ncc(C(=O)CC3(C)CS(=O)(=O)C3)cc21.
What is the InChIKey of 1-[3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
The InChIKey is RXYYVVNCDWNXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c1-12(2)28-17-6-13(18(29)8-22(3)10-33(30,31)11-22)9-26-20(17)19(27-28)15-7-14(32-21(24)25)4-5-16(15)23/h4-7,9,12,21H,8,10-11H2,1-3H3.
What are the key properties of 1-[3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
1-[3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone has a molecular weight of 481.50 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is sourced from PubChem (CID 163949364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).