4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide

C23H21F2N5O5S2 — CID 139386290

IUPAC4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(=O)(=O)NC)cc4)cc23)c1F
InChIInChI=1S/C23H21F2N5O5S2/c1-3-10-36(32,33)30-18-9-8-17(24)19(20(18)25)22(31)21-16-11-14(12-27-23(16)29-28-21)13-4-6-15(7-5-13)37(34,35)26-2/h4-9,11-12,26,30H,3,10H2,1-2H3,(H,27,28,29)
InChIKeyZLCCBOMQJTZNFG-UHFFFAOYSA-N
MW549.58 g/mol
LogP3.19
Rot. Bonds9

About 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide

4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide (PubChem CID 139386290) has the molecular formula C23H21F2N5O5S2 and a molecular weight of 549.58 g/mol. Its IUPAC name is 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide
PubChem CID139386290
Molecular FormulaC23H21F2N5O5S2
Molecular Weight549.58 g/mol
Exact Mass549.10
IUPAC Name4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(=O)(=O)NC)cc4)cc23)c1F
InChIInChI=1S/C23H21F2N5O5S2/c1-3-10-36(32,33)30-18-9-8-17(24)19(20(18)25)22(31)21-16-11-14(12-27-23(16)29-28-21)13-4-6-15(7-5-13)37(34,35)26-2/h4-9,11-12,26,30H,3,10H2,1-2H3,(H,27,28,29)
InChIKeyZLCCBOMQJTZNFG-UHFFFAOYSA-N
XLogP3.19
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2,6-difluoro-3-[5-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 139369562
N-[3-[2-(3-bromo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58227744
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;hydrochloride
CID 71617851
5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid
CID 155591854
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;oxalic acid
CID 46940825
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 144729571
methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylate
CID 155591807
N-[2,4-difluoro-3-[5-[4-(2-oxopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 158342197
N-[2,6-difluoro-3-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]ethanesulfonamide
CID 139369611
5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid
CID 68790095
N-[3-[5-(4-chlorophenyl)-2-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 138971972
N-[2,6-difluoro-3-[5-[2-(2H-tetrazol-5-yl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 155591836

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide (CID 139386290) is 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(=O)(=O)NC)cc4)cc23)c1F.
What is the InChIKey of 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is ZLCCBOMQJTZNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O5S2/c1-3-10-36(32,33)30-18-9-8-17(24)19(20(18)25)22(31)21-16-11-14(12-27-23(16)29-28-21)13-4-6-15(7-5-13)37(34,35)26-2/h4-9,11-12,26,30H,3,10H2,1-2H3,(H,27,28,29).
What are the key properties of 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide?
4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 549.58 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 139386290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).