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

C42H30BBrF4N16O8S2 — CID 159418009

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

N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;[4-(2H-tetrazol-5-yl)phenyl]boronic acid (PubChem CID 159418009) has the molecular formula C42H30BBrF4N16O8S2 and a molecular weight of 1117.65 g/mol. Its IUPAC name is N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;[4-(2H-tetrazol-5-yl)phenyl]boronic acid.

Molecular Properties

• Compound Name: N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;[4-(2H-tetrazol-5-yl)phenyl]boronic acid
• PubChem CID: 159418009
• Molecular Formula: C42H30BBrF4N16O8S2
• Molecular Weight: 1117.65 g/mol
• Exact Mass: 1116.11
• IUPAC Name: N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;[4-(2H-tetrazol-5-yl)phenyl]boronic acid
• SMILES: CS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(-c5nn[nH]n5)cc4)cc23)c1F.CS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(Br)cc23)c1F.OB(O)c1ccc(-c2nn[nH]n2)cc1
• InChI: InChI=1S/C21H14F2N8O3S.C14H9BrF2N4O3S.C7H7BN4O2/c1-35(33,34)29-18-15(22)7-6-13(16(18)23)19(32)17-14-8-12(9-24-21(14)26-25-17)10-2-4-11(5-3-10)20-27-30-31-28-20;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;13-8(14)6-3-1-5(2-4-6)7-9-11-12-10-7/h2-9,29H,1H3,(H,24,25,26)(H,27,28,30,31);2-5,21H,1H3,(H,18,19,20);1-4,13-14H,(H,9,10,11,12)
• InChIKey: LPKGMZHODUGECX-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 359.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.65
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

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;N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;[4-(2H-tetrazol-5-yl)phenyl]boronic acid?

The IUPAC name of N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;[4-(2H-tetrazol-5-yl)phenyl]boronic acid (CID 159418009) is N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;[4-(2H-tetrazol-5-yl)phenyl]boronic acid.

What is the SMILES notation for N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;[4-(2H-tetrazol-5-yl)phenyl]boronic acid?

The canonical SMILES for N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;[4-(2H-tetrazol-5-yl)phenyl]boronic acid is CS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(-c5nn[nH]n5)cc4)cc23)c1F.CS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(Br)cc23)c1F.OB(O)c1ccc(-c2nn[nH]n2)cc1.

What is the InChIKey of N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;[4-(2H-tetrazol-5-yl)phenyl]boronic acid?

The InChIKey is LPKGMZHODUGECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N8O3S.C14H9BrF2N4O3S.C7H7BN4O2/c1-35(33,34)29-18-15(22)7-6-13(16(18)23)19(32)17-14-8-12(9-24-21(14)26-25-17)10-2-4-11(5-3-10)20-27-30-31-28-20;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;13-8(14)6-3-1-5(2-4-6)7-9-11-12-10-7/h2-9,29H,1H3,(H,24,25,26)(H,27,28,30,31);2-5,21H,1H3,(H,18,19,20);1-4,13-14H,(H,9,10,11,12).

What are the key properties of N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;[4-(2H-tetrazol-5-yl)phenyl]boronic acid?

N-[3-(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)-2,6-difluorophenyl]methanesulfonamide;N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;[4-(2H-tetrazol-5-yl)phenyl]boronic acid has a molecular weight of 1117.65 g/mol, XLogP of 3.83, 12 rotatable bonds, 8 hydrogen bond donors, and 18 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;N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide;[4-(2H-tetrazol-5-yl)phenyl]boronic acid is sourced from PubChem (CID 159418009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).