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

C21H21F3N4O4S — CID 162358878

IUPAC3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-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)CS(=O)(=O)C3)cc21
InChIInChI=1S/C21H21F3N4O4S/c1-11(2)28-16-6-12(19(29)26-21(3)9-33(30,31)10-21)8-25-18(16)17(27-28)14-7-13(32-20(23)24)4-5-15(14)22/h4-8,11,20H,9-10H2,1-3H3,(H,26,29)
InChIKeyNROPEZVVEZCYHQ-UHFFFAOYSA-N
MW482.48 g/mol
LogP3.34
Rot. Bonds6

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

3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162358878) has the molecular formula C21H21F3N4O4S and a molecular weight of 482.48 g/mol. Its IUPAC name is 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162358878
Molecular FormulaC21H21F3N4O4S
Molecular Weight482.48 g/mol
Exact Mass482.12
IUPAC Name3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-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)CS(=O)(=O)C3)cc21
InChIInChI=1S/C21H21F3N4O4S/c1-11(2)28-16-6-12(19(29)26-21(3)9-33(30,31)10-21)8-25-18(16)17(27-28)14-7-13(32-20(23)24)4-5-15(14)22/h4-8,11,20H,9-10H2,1-3H3,(H,26,29)
InChIKeyNROPEZVVEZCYHQ-UHFFFAOYSA-N
XLogP3.34
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide (CID 162358878) is 3-[5-(difluoromethoxy)-2-fluorophenyl]-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-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-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)CS(=O)(=O)C3)cc21.
What is the InChIKey of 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is NROPEZVVEZCYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4S/c1-11(2)28-16-6-12(19(29)26-21(3)9-33(30,31)10-21)8-25-18(16)17(27-28)14-7-13(32-20(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-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 482.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162358878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).