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

C22H20F5N3O5S — CID 163635629

IUPAC1-[3-[3-(difluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
SMILESCC1(CC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(CC(O)C(F)(F)F)c3c2)CS(=O)(=O)C1
InChIInChI=1S/C22H20F5N3O5S/c1-21(10-36(33,34)11-21)7-16(31)13-6-15-19(28-8-13)18(29-30(15)9-17(32)22(25,26)27)12-3-2-4-14(5-12)35-20(23)24/h2-6,8,17,20,32H,7,9-11H2,1H3
InChIKeyHZVSMOCFBNRVPA-UHFFFAOYSA-N
MW533.48 g/mol
LogP3.63
Rot. Bonds8

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

1-[3-[3-(difluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (PubChem CID 163635629) has the molecular formula C22H20F5N3O5S and a molecular weight of 533.48 g/mol. Its IUPAC name is 1-[3-[3-(difluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)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-(3,3,3-trifluoro-2-hydroxypropyl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
PubChem CID163635629
Molecular FormulaC22H20F5N3O5S
Molecular Weight533.48 g/mol
Exact Mass533.10
IUPAC Name1-[3-[3-(difluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
SMILESCC1(CC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(CC(O)C(F)(F)F)c3c2)CS(=O)(=O)C1
InChIInChI=1S/C22H20F5N3O5S/c1-21(10-36(33,34)11-21)7-16(31)13-6-15-19(28-8-13)18(29-30(15)9-17(32)22(25,26)27)12-3-2-4-14(5-12)35-20(23)24/h2-6,8,17,20,32H,7,9-11H2,1H3
InChIKeyHZVSMOCFBNRVPA-UHFFFAOYSA-N
XLogP3.63
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-[3-(difluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)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-(3,3,3-trifluoro-2-hydroxypropyl)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-(3,3,3-trifluoro-2-hydroxypropyl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (CID 163635629) is 1-[3-[3-(difluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)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-(3,3,3-trifluoro-2-hydroxypropyl)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-(3,3,3-trifluoro-2-hydroxypropyl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is CC1(CC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(CC(O)C(F)(F)F)c3c2)CS(=O)(=O)C1.
What is the InChIKey of 1-[3-[3-(difluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
The InChIKey is HZVSMOCFBNRVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N3O5S/c1-21(10-36(33,34)11-21)7-16(31)13-6-15-19(28-8-13)18(29-30(15)9-17(32)22(25,26)27)12-3-2-4-14(5-12)35-20(23)24/h2-6,8,17,20,32H,7,9-11H2,1H3.
What are the key properties of 1-[3-[3-(difluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
1-[3-[3-(difluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone has a molecular weight of 533.48 g/mol, XLogP of 3.63, 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-(3,3,3-trifluoro-2-hydroxypropyl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is sourced from PubChem (CID 163635629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).