N-[3-[2-(3-bromo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide

C17H15BrF2N4O3S — CID 58227744

IUPACN-[3-[2-(3-bromo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3n[nH]c(Br)c3c2)c1F
InChIInChI=1S/C17H15BrF2N4O3S/c1-2-5-28(26,27)24-12-4-3-11(19)14(15(12)20)13(25)7-9-6-10-16(18)22-23-17(10)21-8-9/h3-4,6,8,24H,2,5,7H2,1H3,(H,21,22,23)
InChIKeyLLZYYERWAVCVRX-UHFFFAOYSA-N
MW473.30 g/mol
LogP3.58
Rot. Bonds7

About N-[3-[2-(3-bromo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[2-(3-bromo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 58227744) has the molecular formula C17H15BrF2N4O3S and a molecular weight of 473.30 g/mol. Its IUPAC name is N-[3-[2-(3-bromo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(3-bromo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID58227744
Molecular FormulaC17H15BrF2N4O3S
Molecular Weight473.30 g/mol
Exact Mass472.00
IUPAC NameN-[3-[2-(3-bromo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3n[nH]c(Br)c3c2)c1F
InChIInChI=1S/C17H15BrF2N4O3S/c1-2-5-28(26,27)24-12-4-3-11(19)14(15(12)20)13(25)7-9-6-10-16(18)22-23-17(10)21-8-9/h3-4,6,8,24H,2,5,7H2,1H3,(H,21,22,23)
InChIKeyLLZYYERWAVCVRX-UHFFFAOYSA-N
XLogP3.58
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.30
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-[3-(2,2-difluorocyclopropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58227767
N-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58227721
N-[3-bromo-5-[2-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-2-oxoethyl]-2-pyridinyl]acetamide
CID 58097460
N-[2,4-difluoro-3-[2-(2-propan-2-yl-1H-imidazo[4,5-b]pyridin-6-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58095331
N-[2,4-difluoro-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58252021
N-[3-[2-(3-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58252023
N-[2,4-difluoro-3-[2-[2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]phenyl]propane-1-sulfonamide
CID 58095334
N-[3-[2-[2-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58095362
4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide
CID 139386290
N-[2,4-difluoro-3-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]-3-fluoropropane-1-sulfonamide
CID 58251988
N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646955
N-[2-chloro-4-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58251991

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-bromo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2-(3-bromo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 58227744) is N-[3-[2-(3-bromo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-(3-bromo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2-(3-bromo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3n[nH]c(Br)c3c2)c1F.
What is the InChIKey of N-[3-[2-(3-bromo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is LLZYYERWAVCVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2N4O3S/c1-2-5-28(26,27)24-12-4-3-11(19)14(15(12)20)13(25)7-9-6-10-16(18)22-23-17(10)21-8-9/h3-4,6,8,24H,2,5,7H2,1H3,(H,21,22,23).
What are the key properties of N-[3-[2-(3-bromo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[2-(3-bromo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 473.30 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-bromo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 58227744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).