3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methylthietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide

C21H21F3N4O2S — CID 162358879

IUPAC3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methylthietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC(C)n1nc(-c2cc(OC(F)F)ccc2F)c2ncc(C(=O)NC3(C)CSC3)cc21
InChIInChI=1S/C21H21F3N4O2S/c1-11(2)28-16-6-12(19(29)26-21(3)9-31-10-21)8-25-18(16)17(27-28)14-7-13(30-20(23)24)4-5-15(14)22/h4-8,11,20H,9-10H2,1-3H3,(H,26,29)
InChIKeyTXFZWOSMTVXZNY-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.66
Rot. Bonds6

About 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methylthietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide

3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methylthietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162358879) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methylthietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methylthietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162358879
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methylthietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC(C)n1nc(-c2cc(OC(F)F)ccc2F)c2ncc(C(=O)NC3(C)CSC3)cc21
InChIInChI=1S/C21H21F3N4O2S/c1-11(2)28-16-6-12(19(29)26-21(3)9-31-10-21)8-25-18(16)17(27-28)14-7-13(30-20(23)24)4-5-15(14)22/h4-8,11,20H,9-10H2,1-3H3,(H,26,29)
InChIKeyTXFZWOSMTVXZNY-UHFFFAOYSA-N
XLogP4.66
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 175471891
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 164550924
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
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-[3-(difluoromethoxy)phenyl]-N-[3-(1-hydroxyethyl)oxolan-3-yl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
CID 162487578
3-[5-(difluoromethoxy)-2-methyl-3-pyridinyl]-N-(3-methyl-1-oxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxamide
CID 162359222
3-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-(hydroxymethyl)oxolan-3-yl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
CID 162359325
3-[3-(difluoromethoxy)phenyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
CID 162359050

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methylthietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methylthietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide (CID 162358879) is 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methylthietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methylthietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methylthietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide is CC(C)n1nc(-c2cc(OC(F)F)ccc2F)c2ncc(C(=O)NC3(C)CSC3)cc21.
What is the InChIKey of 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methylthietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is TXFZWOSMTVXZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c1-11(2)28-16-6-12(19(29)26-21(3)9-31-10-21)8-25-18(16)17(27-28)14-7-13(30-20(23)24)4-5-15(14)22/h4-8,11,20H,9-10H2,1-3H3,(H,26,29).
What are the key properties of 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methylthietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methylthietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 450.49 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methylthietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162358879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).