3-[3-(2,2-difluoroethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide

C22H24F2N4O4S — CID 162359065

IUPAC3-[3-(2,2-difluoroethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC(C)n1nc(-c2cccc(OCC(F)F)c2)c2ncc(C(=O)NC3(C)CS(=O)(=O)C3)cc21
InChIInChI=1S/C22H24F2N4O4S/c1-13(2)28-17-8-15(21(29)26-22(3)11-33(30,31)12-22)9-25-20(17)19(27-28)14-5-4-6-16(7-14)32-10-18(23)24/h4-9,13,18H,10-12H2,1-3H3,(H,26,29)
InChIKeyXITYSCDXLMLYGB-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.24
Rot. Bonds7

About 3-[3-(2,2-difluoroethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide

3-[3-(2,2-difluoroethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162359065) has the molecular formula C22H24F2N4O4S and a molecular weight of 478.52 g/mol. Its IUPAC name is 3-[3-(2,2-difluoroethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[3-(2,2-difluoroethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162359065
Molecular FormulaC22H24F2N4O4S
Molecular Weight478.52 g/mol
Exact Mass478.15
IUPAC Name3-[3-(2,2-difluoroethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC(C)n1nc(-c2cccc(OCC(F)F)c2)c2ncc(C(=O)NC3(C)CS(=O)(=O)C3)cc21
InChIInChI=1S/C22H24F2N4O4S/c1-13(2)28-17-8-15(21(29)26-22(3)11-33(30,31)12-22)9-25-20(17)19(27-28)14-5-4-6-16(7-14)32-10-18(23)24/h4-9,13,18H,10-12H2,1-3H3,(H,26,29)
InChIKeyXITYSCDXLMLYGB-UHFFFAOYSA-N
XLogP3.24
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-difluoroethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-[3-(2,2-difluoroethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide (CID 162359065) is 3-[3-(2,2-difluoroethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[3-(2,2-difluoroethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[3-(2,2-difluoroethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide is CC(C)n1nc(-c2cccc(OCC(F)F)c2)c2ncc(C(=O)NC3(C)CS(=O)(=O)C3)cc21.
What is the InChIKey of 3-[3-(2,2-difluoroethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is XITYSCDXLMLYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O4S/c1-13(2)28-17-8-15(21(29)26-22(3)11-33(30,31)12-22)9-25-20(17)19(27-28)14-5-4-6-16(7-14)32-10-18(23)24/h4-9,13,18H,10-12H2,1-3H3,(H,26,29).
What are the key properties of 3-[3-(2,2-difluoroethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
3-[3-(2,2-difluoroethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-difluoroethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162359065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).