N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[4-(5H-tetrazol-5-yl)phenyl]boronic acid

C51H46BBrF4N16O9S2 — CID 158850816

IUPACN-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[4-(5H-tetrazol-5-yl)phenyl]boronic acid
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(C5N=NN=N5)cc4)cc23)c1F.CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F.OB(O)c1ccc(C2N=NN=N2)cc1
InChIInChI=1S/C23H18F2N8O3S.C21H21BrF2N4O4S.C7H7BN4O2/c1-2-9-37(35,36)31-20-17(24)8-7-15(18(20)25)21(34)19-16-10-14(11-26-23(16)28-27-19)12-3-5-13(6-4-12)22-29-32-33-30-22;1-2-9-33(30,31)27-19-15(23)7-6-13(17(19)24)20(29)18-14-10-12(22)11-25-21(14)28(26-18)16-5-3-4-8-32-16;13-8(14)6-3-1-5(2-4-6)7-9-11-12-10-7/h3-8,10-11,22,31H,2,9H2,1H3,(H,26,27,28);6-7,10-11,16,27H,2-5,8-9H2,1H3;1-4,7,13-14H
InChIKeyIZKSHPNWPQKHMH-UHFFFAOYSA-N
MW1257.87 g/mol
LogP9.87
Rot. Bonds17

About N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[4-(5H-tetrazol-5-yl)phenyl]boronic acid

N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[4-(5H-tetrazol-5-yl)phenyl]boronic acid (PubChem CID 158850816) has the molecular formula C51H46BBrF4N16O9S2 and a molecular weight of 1257.87 g/mol. Its IUPAC name is N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[4-(5H-tetrazol-5-yl)phenyl]boronic acid.

Molecular Properties

Compound NameN-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[4-(5H-tetrazol-5-yl)phenyl]boronic acid
PubChem CID158850816
Molecular FormulaC51H46BBrF4N16O9S2
Molecular Weight1257.87 g/mol
Exact Mass1256.23
IUPAC NameN-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[4-(5H-tetrazol-5-yl)phenyl]boronic acid
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(C5N=NN=N5)cc4)cc23)c1F.CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F.OB(O)c1ccc(C2N=NN=N2)cc1
InChIInChI=1S/C23H18F2N8O3S.C21H21BrF2N4O4S.C7H7BN4O2/c1-2-9-37(35,36)31-20-17(24)8-7-15(18(20)25)21(34)19-16-10-14(11-26-23(16)28-27-19)12-3-5-13(6-4-12)22-29-32-33-30-22;1-2-9-33(30,31)27-19-15(23)7-6-13(17(19)24)20(29)18-14-10-12(22)11-25-21(14)28(26-18)16-5-3-4-8-32-16;13-8(14)6-3-1-5(2-4-6)7-9-11-12-10-7/h3-8,10-11,22,31H,2,9H2,1H3,(H,26,27,28);6-7,10-11,16,27H,2-5,8-9H2,1H3;1-4,7,13-14H
InChIKeyIZKSHPNWPQKHMH-UHFFFAOYSA-N
XLogP9.87
TPSA347.33 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.87
LogP ≤ 59.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[4-(5H-tetrazol-5-yl)phenyl]boronic acid with MolForge

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Related Compounds

N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide
CID 139369584
N-(3-(5-bromo-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl)propane-1-sulfonamide
CID 139369630
N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]-N-propylsulfonylpropane-1-sulfonamide
CID 139369673
N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]propane-1-sulfonamide
CID 139369674
N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide
CID 139369720
N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]-1-phenylmethanesulfonamide
CID 139372125
N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 139372130
N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfinamide
CID 139386309
N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfinamide
CID 153332236
N-[2,6-difluoro-3-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 153332251
N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide
CID 155591817
N-[3-[5-(2-cyanopyrimidin-5-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide
CID 155591825

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[4-(5H-tetrazol-5-yl)phenyl]boronic acid?
The IUPAC name of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[4-(5H-tetrazol-5-yl)phenyl]boronic acid (CID 158850816) is N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[4-(5H-tetrazol-5-yl)phenyl]boronic acid.
What is the SMILES notation for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[4-(5H-tetrazol-5-yl)phenyl]boronic acid?
The canonical SMILES for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[4-(5H-tetrazol-5-yl)phenyl]boronic acid is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(C5N=NN=N5)cc4)cc23)c1F.CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F.OB(O)c1ccc(C2N=NN=N2)cc1.
What is the InChIKey of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[4-(5H-tetrazol-5-yl)phenyl]boronic acid?
The InChIKey is IZKSHPNWPQKHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N8O3S.C21H21BrF2N4O4S.C7H7BN4O2/c1-2-9-37(35,36)31-20-17(24)8-7-15(18(20)25)21(34)19-16-10-14(11-26-23(16)28-27-19)12-3-5-13(6-4-12)22-29-32-33-30-22;1-2-9-33(30,31)27-19-15(23)7-6-13(17(19)24)20(29)18-14-10-12(22)11-25-21(14)28(26-18)16-5-3-4-8-32-16;13-8(14)6-3-1-5(2-4-6)7-9-11-12-10-7/h3-8,10-11,22,31H,2,9H2,1H3,(H,26,27,28);6-7,10-11,16,27H,2-5,8-9H2,1H3;1-4,7,13-14H.
What are the key properties of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[4-(5H-tetrazol-5-yl)phenyl]boronic acid?
N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[4-(5H-tetrazol-5-yl)phenyl]boronic acid has a molecular weight of 1257.87 g/mol, XLogP of 9.87, 17 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;[4-(5H-tetrazol-5-yl)phenyl]boronic acid is sourced from PubChem (CID 158850816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).