N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide

C21H21BrF2N4O4S — CID 139369630

IUPACN-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F
InChIInChI=1S/C21H21BrF2N4O4S/c1-2-9-33(30,31)27-19-15(23)7-6-13(17(19)24)20(29)18-14-10-12(22)11-25-21(14)28(26-18)16-5-3-4-8-32-16/h6-7,10-11,16,27H,2-5,8-9H2,1H3
InChIKeyQEKXGFGRUGSHNL-UHFFFAOYSA-N
MW543.39 g/mol
LogP4.55
Rot. Bonds7

About N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide

N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide (PubChem CID 139369630) has the molecular formula C21H21BrF2N4O4S and a molecular weight of 543.39 g/mol. Its IUPAC name is N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide
PubChem CID139369630
Molecular FormulaC21H21BrF2N4O4S
Molecular Weight543.39 g/mol
Exact Mass542.04
IUPAC NameN-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F
InChIInChI=1S/C21H21BrF2N4O4S/c1-2-9-33(30,31)27-19-15(23)7-6-13(17(19)24)20(29)18-14-10-12(22)11-25-21(14)28(26-18)16-5-3-4-8-32-16/h6-7,10-11,16,27H,2-5,8-9H2,1H3
InChIKeyQEKXGFGRUGSHNL-UHFFFAOYSA-N
XLogP4.55
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide (CID 139369630) is N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F.
What is the InChIKey of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide?
The InChIKey is QEKXGFGRUGSHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF2N4O4S/c1-2-9-33(30,31)27-19-15(23)7-6-13(17(19)24)20(29)18-14-10-12(22)11-25-21(14)28(26-18)16-5-3-4-8-32-16/h6-7,10-11,16,27H,2-5,8-9H2,1H3.
What are the key properties of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide?
N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide has a molecular weight of 543.39 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 139369630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).