1-[3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxybutan-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

C23H25F2N3O5S — CID 163410920

IUPAC1-[3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxybutan-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
SMILESCC(O)C(C)n1nc(-c2cccc(OC(F)F)c2)c2ncc(C(=O)CC3(C)CS(=O)(=O)C3)cc21
InChIInChI=1S/C23H25F2N3O5S/c1-13(14(2)29)28-18-8-16(19(30)9-23(3)11-34(31,32)12-23)10-26-21(18)20(27-28)15-5-4-6-17(7-15)33-22(24)25/h4-8,10,13-14,22,29H,9,11-12H2,1-3H3
InChIKeyAAKLYKREUNZWTJ-UHFFFAOYSA-N
MW493.53 g/mol
LogP3.65
Rot. Bonds8

About 1-[3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxybutan-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

1-[3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxybutan-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (PubChem CID 163410920) has the molecular formula C23H25F2N3O5S and a molecular weight of 493.53 g/mol. Its IUPAC name is 1-[3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxybutan-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.

Molecular Properties

Compound Name1-[3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxybutan-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
PubChem CID163410920
Molecular FormulaC23H25F2N3O5S
Molecular Weight493.53 g/mol
Exact Mass493.15
IUPAC Name1-[3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxybutan-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
SMILESCC(O)C(C)n1nc(-c2cccc(OC(F)F)c2)c2ncc(C(=O)CC3(C)CS(=O)(=O)C3)cc21
InChIInChI=1S/C23H25F2N3O5S/c1-13(14(2)29)28-18-8-16(19(30)9-23(3)11-34(31,32)12-23)10-26-21(18)20(27-28)15-5-4-6-17(7-15)33-22(24)25/h4-8,10,13-14,22,29H,9,11-12H2,1-3H3
InChIKeyAAKLYKREUNZWTJ-UHFFFAOYSA-N
XLogP3.65
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxybutan-2-yl)pyrazolo[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 44
CID 162358898
US11787810, Example 43
CID 162358901
US11787810, Example 88
CID 162358905
US11787810, Example 116
CID 162358916
US11787810, Example 51
CID 162358920
US11787810, Example 60a
CID 162358921
US11787810, Example 67a
CID 162358922
US11787810, Example 28
CID 162358924
US11787810, Example 69
CID 162358931

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxybutan-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
The IUPAC name of 1-[3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxybutan-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (CID 163410920) is 1-[3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxybutan-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.
What is the SMILES notation for 1-[3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxybutan-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
The canonical SMILES for 1-[3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxybutan-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is CC(O)C(C)n1nc(-c2cccc(OC(F)F)c2)c2ncc(C(=O)CC3(C)CS(=O)(=O)C3)cc21.
What is the InChIKey of 1-[3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxybutan-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
The InChIKey is AAKLYKREUNZWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O5S/c1-13(14(2)29)28-18-8-16(19(30)9-23(3)11-34(31,32)12-23)10-26-21(18)20(27-28)15-5-4-6-17(7-15)33-22(24)25/h4-8,10,13-14,22,29H,9,11-12H2,1-3H3.
What are the key properties of 1-[3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxybutan-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
1-[3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxybutan-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone has a molecular weight of 493.53 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxybutan-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is sourced from PubChem (CID 163410920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).