N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]-1-phenylmethanesulfonamide

C20H13BrF2N4O3S — CID 153332235

IUPACN-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]-1-phenylmethanesulfonamide
SMILESO=C(c1ccc(F)c(NS(=O)(=O)Cc2ccccc2)c1F)c1[nH]nc2ncc(Br)cc12
InChIInChI=1S/C20H13BrF2N4O3S/c21-12-8-14-17(25-26-20(14)24-9-12)19(28)13-6-7-15(22)18(16(13)23)27-31(29,30)10-11-4-2-1-3-5-11/h1-9,27H,10H2,(H,24,25,26)
InChIKeyDTOAGWBNESPXPM-UHFFFAOYSA-N
MW507.32 g/mol
LogP4.17
Rot. Bonds6

About N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]-1-phenylmethanesulfonamide

N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]-1-phenylmethanesulfonamide (PubChem CID 153332235) has the molecular formula C20H13BrF2N4O3S and a molecular weight of 507.32 g/mol. Its IUPAC name is N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]-1-phenylmethanesulfonamide
PubChem CID153332235
Molecular FormulaC20H13BrF2N4O3S
Molecular Weight507.32 g/mol
Exact Mass505.99
IUPAC NameN-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]-1-phenylmethanesulfonamide
SMILESO=C(c1ccc(F)c(NS(=O)(=O)Cc2ccccc2)c1F)c1[nH]nc2ncc(Br)cc12
InChIInChI=1S/C20H13BrF2N4O3S/c21-12-8-14-17(25-26-20(14)24-9-12)19(28)13-6-7-15(22)18(16(13)23)27-31(29,30)10-11-4-2-1-3-5-11/h1-9,27H,10H2,(H,24,25,26)
InChIKeyDTOAGWBNESPXPM-UHFFFAOYSA-N
XLogP4.17
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.32
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]-1-phenylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]-1-phenylmethanesulfonamide (CID 153332235) is N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]-1-phenylmethanesulfonamide is O=C(c1ccc(F)c(NS(=O)(=O)Cc2ccccc2)c1F)c1[nH]nc2ncc(Br)cc12.
What is the InChIKey of N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]-1-phenylmethanesulfonamide?
The InChIKey is DTOAGWBNESPXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF2N4O3S/c21-12-8-14-17(25-26-20(14)24-9-12)19(28)13-6-7-15(22)18(16(13)23)27-31(29,30)10-11-4-2-1-3-5-11/h1-9,27H,10H2,(H,24,25,26).
What are the key properties of N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]-1-phenylmethanesulfonamide?
N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]-1-phenylmethanesulfonamide has a molecular weight of 507.32 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 153332235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).