N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;(4-formylphenyl)boronic acid;molecular nitrogen

C42H31BBrF4N11O10S2 — CID 159234897

IUPACN-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;(4-formylphenyl)boronic acid;molecular nitrogen
SMILESCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(C(N)=O)cc4)cc23)c1F.CS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(Br)cc23)c1F.N#N.O=Cc1ccc(B(O)O)cc1
InChIInChI=1S/C21H15F2N5O4S.C14H9BrF2N4O3S.C7H7BO3.N2/c1-33(31,32)28-18-15(22)7-6-13(16(18)23)19(29)17-14-8-12(9-25-21(14)27-26-17)10-2-4-11(5-3-10)20(24)30;1-25(23,24)21-12-9(16)3-2-7(10(12)17)13(22)11-8-4-6(15)5-18-14(8)20-19-11;9-5-6-1-3-7(4-2-6)8(10)11;1-2/h2-9,28H,1H3,(H2,24,30)(H,25,26,27);2-5,21H,1H3,(H,18,19,20);1-5,10-11H;
InChIKeyKTIRZNGROAUFRX-UHFFFAOYSA-N
MW1080.62 g/mol
LogP4.41
Rot. Bonds12

About N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;(4-formylphenyl)boronic acid;molecular nitrogen

N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;(4-formylphenyl)boronic acid;molecular nitrogen (PubChem CID 159234897) has the molecular formula C42H31BBrF4N11O10S2 and a molecular weight of 1080.62 g/mol. Its IUPAC name is N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;(4-formylphenyl)boronic acid;molecular nitrogen.

Molecular Properties

Compound NameN-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;(4-formylphenyl)boronic acid;molecular nitrogen
PubChem CID159234897
Molecular FormulaC42H31BBrF4N11O10S2
Molecular Weight1080.62 g/mol
Exact Mass1079.09
IUPAC NameN-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;(4-formylphenyl)boronic acid;molecular nitrogen
SMILESCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(C(N)=O)cc4)cc23)c1F.CS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(Br)cc23)c1F.N#N.O=Cc1ccc(B(O)O)cc1
InChIInChI=1S/C21H15F2N5O4S.C14H9BrF2N4O3S.C7H7BO3.N2/c1-33(31,32)28-18-15(22)7-6-13(16(18)23)19(29)17-14-8-12(9-25-21(14)27-26-17)10-2-4-11(5-3-10)20(24)30;1-25(23,24)21-12-9(16)3-2-7(10(12)17)13(22)11-8-4-6(15)5-18-14(8)20-19-11;9-5-6-1-3-7(4-2-6)8(10)11;1-2/h2-9,28H,1H3,(H2,24,30)(H,25,26,27);2-5,21H,1H3,(H,18,19,20);1-5,10-11H;
InChIKeyKTIRZNGROAUFRX-UHFFFAOYSA-N
XLogP4.41
TPSA357.82 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.62
LogP ≤ 54.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;(4-formylphenyl)boronic acid;molecular nitrogen with MolForge

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Related Compounds

N-[2,6-difluoro-3-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]ethanesulfonamide
CID 139369611
5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid
CID 155591854
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-[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
methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylate
CID 155591807
[5-(4-tert-butylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone
CID 155591824
4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-methylbenzenesulfonamide
CID 139386290
N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide;[2,4-difluoro-3-[(methylidene-oxo-propyl-λ6-sulfanyl)amino]phenyl]-[5-(4-methyl-2-methylsulfanylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone
CID 167676790
N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-phenylpyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide
CID 155669890
N-[2-fluoro-4-methyl-3-(5-methyl-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)phenyl]methanesulfonamide
CID 90973344
N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-1-sulfonamide
CID 139369718
methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate
CID 139369721

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;(4-formylphenyl)boronic acid;molecular nitrogen?
The IUPAC name of N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;(4-formylphenyl)boronic acid;molecular nitrogen (CID 159234897) is N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;(4-formylphenyl)boronic acid;molecular nitrogen.
What is the SMILES notation for N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;(4-formylphenyl)boronic acid;molecular nitrogen?
The canonical SMILES for N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;(4-formylphenyl)boronic acid;molecular nitrogen is CS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(C(N)=O)cc4)cc23)c1F.CS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(Br)cc23)c1F.N#N.O=Cc1ccc(B(O)O)cc1.
What is the InChIKey of N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;(4-formylphenyl)boronic acid;molecular nitrogen?
The InChIKey is KTIRZNGROAUFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O4S.C14H9BrF2N4O3S.C7H7BO3.N2/c1-33(31,32)28-18-15(22)7-6-13(16(18)23)19(29)17-14-8-12(9-25-21(14)27-26-17)10-2-4-11(5-3-10)20(24)30;1-25(23,24)21-12-9(16)3-2-7(10(12)17)13(22)11-8-4-6(15)5-18-14(8)20-19-11;9-5-6-1-3-7(4-2-6)8(10)11;1-2/h2-9,28H,1H3,(H2,24,30)(H,25,26,27);2-5,21H,1H3,(H,18,19,20);1-5,10-11H;.
What are the key properties of N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;(4-formylphenyl)boronic acid;molecular nitrogen?
N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;(4-formylphenyl)boronic acid;molecular nitrogen has a molecular weight of 1080.62 g/mol, XLogP of 4.41, 12 rotatable bonds, 7 hydrogen bond donors, and 16 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]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;(4-formylphenyl)boronic acid;molecular nitrogen is sourced from PubChem (CID 159234897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).