1-[3-[3-(2,2-difluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

C23H25F2N3O4S — CID 163598045

IUPAC1-[3-[3-(2,2-difluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
SMILESCC(C)n1nc(-c2cccc(OCC(F)F)c2)c2ncc(C(=O)CC3(C)CS(=O)(=O)C3)cc21
InChIInChI=1S/C23H25F2N3O4S/c1-14(2)28-18-8-16(19(29)9-23(3)12-33(30,31)13-23)10-26-22(18)21(27-28)15-5-4-6-17(7-15)32-11-20(24)25/h4-8,10,14,20H,9,11-13H2,1-3H3
InChIKeyGVEKLXDSNWWTQB-UHFFFAOYSA-N
MW477.53 g/mol
LogP4.33
Rot. Bonds8

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

1-[3-[3-(2,2-difluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (PubChem CID 163598045) has the molecular formula C23H25F2N3O4S and a molecular weight of 477.53 g/mol. Its IUPAC name is 1-[3-[3-(2,2-difluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.

Molecular Properties

Compound Name1-[3-[3-(2,2-difluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
PubChem CID163598045
Molecular FormulaC23H25F2N3O4S
Molecular Weight477.53 g/mol
Exact Mass477.15
IUPAC Name1-[3-[3-(2,2-difluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
SMILESCC(C)n1nc(-c2cccc(OCC(F)F)c2)c2ncc(C(=O)CC3(C)CS(=O)(=O)C3)cc21
InChIInChI=1S/C23H25F2N3O4S/c1-14(2)28-18-8-16(19(29)9-23(3)12-33(30,31)13-23)10-26-22(18)21(27-28)15-5-4-6-17(7-15)32-11-20(24)25/h4-8,10,14,20H,9,11-13H2,1-3H3
InChIKeyGVEKLXDSNWWTQB-UHFFFAOYSA-N
XLogP4.33
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-[3-(2,2-difluoroethoxy)phenyl]-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

US11787810, Example 113
CID 162358878
US11787810, Example 31
CID 162358855
US11787810, Example 26
CID 162358896
US11787810, Example 88
CID 162358905
US11787810, Example 116
CID 162358916
US11787810, Example 60a
CID 162358921
US11787810, Example 67a
CID 162358922
US11787810, Example 28
CID 162358924
US11787810, Example 69
CID 162358931
US11787810, Example 121
CID 162358941
US11787810, Example 71
CID 162358959
US11787810, Example 76b
CID 162358984

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2,2-difluoroethoxy)phenyl]-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-[3-(2,2-difluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (CID 163598045) is 1-[3-[3-(2,2-difluoroethoxy)phenyl]-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-[3-(2,2-difluoroethoxy)phenyl]-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-[3-(2,2-difluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is CC(C)n1nc(-c2cccc(OCC(F)F)c2)c2ncc(C(=O)CC3(C)CS(=O)(=O)C3)cc21.
What is the InChIKey of 1-[3-[3-(2,2-difluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
The InChIKey is GVEKLXDSNWWTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4S/c1-14(2)28-18-8-16(19(29)9-23(3)12-33(30,31)13-23)10-26-22(18)21(27-28)15-5-4-6-17(7-15)32-11-20(24)25/h4-8,10,14,20H,9,11-13H2,1-3H3.
What are the key properties of 1-[3-[3-(2,2-difluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
1-[3-[3-(2,2-difluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone has a molecular weight of 477.53 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2,2-difluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is sourced from PubChem (CID 163598045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).