5-bromo-3-[3-[ethyl(sulfamoyl)amino]-2,6-difluorobenzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine

C20H20BrF2N5O4S — CID 139369538

IUPAC5-bromo-3-[3-[ethyl(sulfamoyl)amino]-2,6-difluorobenzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
SMILESCCN(c1ccc(F)c(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F)S(N)(=O)=O
InChIInChI=1S/C20H20BrF2N5O4S/c1-2-27(33(24,30)31)14-7-6-13(22)16(17(14)23)19(29)18-12-9-11(21)10-25-20(12)28(26-18)15-5-3-4-8-32-15/h6-7,9-10,15H,2-5,8H2,1H3,(H2,24,30,31)
InChIKeyZNFDATRDBLVSSX-UHFFFAOYSA-N
MW544.38 g/mol
LogP3.43
Rot. Bonds6

About 5-bromo-3-[3-[ethyl(sulfamoyl)amino]-2,6-difluorobenzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine

5-bromo-3-[3-[ethyl(sulfamoyl)amino]-2,6-difluorobenzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine (PubChem CID 139369538) has the molecular formula C20H20BrF2N5O4S and a molecular weight of 544.38 g/mol. Its IUPAC name is 5-bromo-3-[3-[ethyl(sulfamoyl)amino]-2,6-difluorobenzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-[3-[ethyl(sulfamoyl)amino]-2,6-difluorobenzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
PubChem CID139369538
Molecular FormulaC20H20BrF2N5O4S
Molecular Weight544.38 g/mol
Exact Mass543.04
IUPAC Name5-bromo-3-[3-[ethyl(sulfamoyl)amino]-2,6-difluorobenzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
SMILESCCN(c1ccc(F)c(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F)S(N)(=O)=O
InChIInChI=1S/C20H20BrF2N5O4S/c1-2-27(33(24,30)31)14-7-6-13(22)16(17(14)23)19(29)18-12-9-11(21)10-25-20(12)28(26-18)15-5-3-4-8-32-15/h6-7,9-10,15H,2-5,8H2,1H3,(H2,24,30,31)
InChIKeyZNFDATRDBLVSSX-UHFFFAOYSA-N
XLogP3.43
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[3-[ethyl(sulfamoyl)amino]-2,6-difluorobenzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine?
The IUPAC name of 5-bromo-3-[3-[ethyl(sulfamoyl)amino]-2,6-difluorobenzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine (CID 139369538) is 5-bromo-3-[3-[ethyl(sulfamoyl)amino]-2,6-difluorobenzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 5-bromo-3-[3-[ethyl(sulfamoyl)amino]-2,6-difluorobenzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine?
The canonical SMILES for 5-bromo-3-[3-[ethyl(sulfamoyl)amino]-2,6-difluorobenzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine is CCN(c1ccc(F)c(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F)S(N)(=O)=O.
What is the InChIKey of 5-bromo-3-[3-[ethyl(sulfamoyl)amino]-2,6-difluorobenzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine?
The InChIKey is ZNFDATRDBLVSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF2N5O4S/c1-2-27(33(24,30)31)14-7-6-13(22)16(17(14)23)19(29)18-12-9-11(21)10-25-20(12)28(26-18)15-5-3-4-8-32-15/h6-7,9-10,15H,2-5,8H2,1H3,(H2,24,30,31).
What are the key properties of 5-bromo-3-[3-[ethyl(sulfamoyl)amino]-2,6-difluorobenzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine?
5-bromo-3-[3-[ethyl(sulfamoyl)amino]-2,6-difluorobenzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine has a molecular weight of 544.38 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-[ethyl(sulfamoyl)amino]-2,6-difluorobenzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 139369538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).