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

C15H11BrF2N4O3S — CID 139369627

IUPACN-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(Br)cc23)c1F
InChIInChI=1S/C15H11BrF2N4O3S/c1-2-26(24,25)22-13-10(17)4-3-8(11(13)18)14(23)12-9-5-7(16)6-19-15(9)21-20-12/h3-6,22H,2H2,1H3,(H,19,20,21)
InChIKeyKUGHMGACAMAVJI-UHFFFAOYSA-N
MW445.25 g/mol
LogP2.99
Rot. Bonds5

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

N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide (PubChem CID 139369627) has the molecular formula C15H11BrF2N4O3S and a molecular weight of 445.25 g/mol. Its IUPAC name is N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide
PubChem CID139369627
Molecular FormulaC15H11BrF2N4O3S
Molecular Weight445.25 g/mol
Exact Mass443.97
IUPAC NameN-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(Br)cc23)c1F
InChIInChI=1S/C15H11BrF2N4O3S/c1-2-26(24,25)22-13-10(17)4-3-8(11(13)18)14(23)12-9-5-7(16)6-19-15(9)21-20-12/h3-6,22H,2H2,1H3,(H,19,20,21)
InChIKeyKUGHMGACAMAVJI-UHFFFAOYSA-N
XLogP2.99
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.25
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide?
The IUPAC name of N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide (CID 139369627) is N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide?
The canonical SMILES for N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide is CCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(Br)cc23)c1F.
What is the InChIKey of N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide?
The InChIKey is KUGHMGACAMAVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N4O3S/c1-2-26(24,25)22-13-10(17)4-3-8(11(13)18)14(23)12-9-5-7(16)6-19-15(9)21-20-12/h3-6,22H,2H2,1H3,(H,19,20,21).
What are the key properties of N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide?
N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]ethanesulfonamide has a molecular weight of 445.25 g/mol, XLogP of 2.99, 5 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]ethanesulfonamide is sourced from PubChem (CID 139369627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).