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

C21H20BrF3N4O4S — CID 139369674

IUPACN-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)cc(F)c(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F
InChIInChI=1S/C21H20BrF3N4O4S/c1-2-7-34(31,32)28-19-14(24)9-13(23)16(17(19)25)20(30)18-12-8-11(22)10-26-21(12)29(27-18)15-5-3-4-6-33-15/h8-10,15,28H,2-7H2,1H3
InChIKeyDYKVXQACRPHOGP-UHFFFAOYSA-N
MW561.38 g/mol
LogP4.69
Rot. Bonds7

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

N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide (PubChem CID 139369674) has the molecular formula C21H20BrF3N4O4S and a molecular weight of 561.38 g/mol. Its IUPAC name is N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide
PubChem CID139369674
Molecular FormulaC21H20BrF3N4O4S
Molecular Weight561.38 g/mol
Exact Mass560.03
IUPAC NameN-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)cc(F)c(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F
InChIInChI=1S/C21H20BrF3N4O4S/c1-2-7-34(31,32)28-19-14(24)9-13(23)16(17(19)25)20(30)18-12-8-11(22)10-26-21(12)29(27-18)15-5-3-4-6-33-15/h8-10,15,28H,2-7H2,1H3
InChIKeyDYKVXQACRPHOGP-UHFFFAOYSA-N
XLogP4.69
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.38
LogP ≤ 54.69
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]-2,4,6-trifluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide (CID 139369674) is N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(F)cc(F)c(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]-2,4,6-trifluorophenyl]propane-1-sulfonamide?
The InChIKey is DYKVXQACRPHOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF3N4O4S/c1-2-7-34(31,32)28-19-14(24)9-13(23)16(17(19)25)20(30)18-12-8-11(22)10-26-21(12)29(27-18)15-5-3-4-6-33-15/h8-10,15,28H,2-7H2,1H3.
What are the key properties of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide?
N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide has a molecular weight of 561.38 g/mol, XLogP of 4.69, 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]-2,4,6-trifluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 139369674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).