(3-amino-2,6-difluorophenyl)-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]methanone;tert-butyl N-[[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]carbamate;tert-butyl N-chlorosulfonylcarbamate;4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide;2-methylpropan-2-ol;N-(oxomethylidene)sulfamoyl chloride;(4-sulfamoylphenyl)boronic acid

C76H81BBr2Cl2F6N18O25S6 — CID 158807915

About (3-amino-2,6-difluorophenyl)-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]methanone;tert-butyl N-[[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]carbamate;tert-butyl N-chlorosulfonylcarbamate;4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide;2-methylpropan-2-ol;N-(oxomethylidene)sulfamoyl chloride;(4-sulfamoylphenyl)boronic acid

(3-amino-2,6-difluorophenyl)-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]methanone;tert-butyl N-[[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]carbamate;tert-butyl N-chlorosulfonylcarbamate;4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide;2-methylpropan-2-ol;N-(oxomethylidene)sulfamoyl chloride;(4-sulfamoylphenyl)boronic acid (PubChem CID 158807915) has the molecular formula C76H81BBr2Cl2F6N18O25S6 and a molecular weight of 2194.50 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]methanone;tert-butyl N-[[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]carbamate;tert-butyl N-chlorosulfonylcarbamate;4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide;2-methylpropan-2-ol;N-(oxomethylidene)sulfamoyl chloride;(4-sulfamoylphenyl)boronic acid.

Molecular Properties

• Compound Name: (3-amino-2,6-difluorophenyl)-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]methanone;tert-butyl N-[[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]carbamate;tert-butyl N-chlorosulfonylcarbamate;4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide;2-methylpropan-2-ol;N-(oxomethylidene)sulfamoyl chloride;(4-sulfamoylphenyl)boronic acid
• PubChem CID: 158807915
• Molecular Formula: C76H81BBr2Cl2F6N18O25S6
• Molecular Weight: 2194.50 g/mol
• Exact Mass: 2190.17
• IUPAC Name: (3-amino-2,6-difluorophenyl)-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]methanone;tert-butyl N-[[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]carbamate;tert-butyl N-chlorosulfonylcarbamate;4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide;2-methylpropan-2-ol;N-(oxomethylidene)sulfamoyl chloride;(4-sulfamoylphenyl)boronic acid
• SMILES: CC(C)(C)O.CC(C)(C)OC(=O)NS(=O)(=O)Cl.CC(C)(C)OC(=O)NS(=O)(=O)Nc1ccc(F)c(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F.NS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F.NS(=O)(=O)c1ccc(B(O)O)cc1.Nc1ccc(F)c(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F.O=C=NS(=O)(=O)Cl
• InChI: InChI=1S/C23H24BrF2N5O6S.C19H14F2N6O5S2.C18H15BrF2N4O2.C6H8BNO4S.C5H10ClNO4S.C4H10O.CClNO3S/c1-23(2,3)37-22(33)30-38(34,35)29-15-8-7-14(25)17(18(15)26)20(32)19-13-10-12(24)11-27-21(13)31(28-19)16-6-4-5-9-36-16;20-13-5-6-14(27-34(23,31)32)16(21)15(13)18(28)17-12-7-10(8-24-19(12)26-25-17)9-1-3-11(4-2-9)33(22,29)30;19-9-7-10-16(17(26)14-11(20)4-5-12(22)15(14)21)24-25(18(10)23-8-9)13-3-1-2-6-27-13;8-13(11,12)6-3-1-5(2-4-6)7(9)10;1-5(2,3)11-4(8)7-12(6,9)10;1-4(2,3)5;2-7(5,6)3-1-4/h7-8,10-11,16,29H,4-6,9H2,1-3H3,(H,30,33);1-8,27H,(H2,22,29,30)(H2,23,31,32)(H,24,25,26);4-5,7-8,13H,1-3,6,22H2;1-4,9-10H,(H2,8,11,12);1-3H3,(H,7,8);5H,1-3H3
• InChIKey: IUHWYGBNQQOLIG-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 672.42 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 19
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2194.50
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]methanone;tert-butyl N-[[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]carbamate;tert-butyl N-chlorosulfonylcarbamate;4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide;2-methylpropan-2-ol;N-(oxomethylidene)sulfamoyl chloride;(4-sulfamoylphenyl)boronic acid?

The IUPAC name of (3-amino-2,6-difluorophenyl)-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]methanone;tert-butyl N-[[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]carbamate;tert-butyl N-chlorosulfonylcarbamate;4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide;2-methylpropan-2-ol;N-(oxomethylidene)sulfamoyl chloride;(4-sulfamoylphenyl)boronic acid (CID 158807915) is (3-amino-2,6-difluorophenyl)-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]methanone;tert-butyl N-[[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]carbamate;tert-butyl N-chlorosulfonylcarbamate;4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide;2-methylpropan-2-ol;N-(oxomethylidene)sulfamoyl chloride;(4-sulfamoylphenyl)boronic acid.

What is the SMILES notation for (3-amino-2,6-difluorophenyl)-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]methanone;tert-butyl N-[[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]carbamate;tert-butyl N-chlorosulfonylcarbamate;4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide;2-methylpropan-2-ol;N-(oxomethylidene)sulfamoyl chloride;(4-sulfamoylphenyl)boronic acid?

The canonical SMILES for (3-amino-2,6-difluorophenyl)-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]methanone;tert-butyl N-[[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]carbamate;tert-butyl N-chlorosulfonylcarbamate;4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide;2-methylpropan-2-ol;N-(oxomethylidene)sulfamoyl chloride;(4-sulfamoylphenyl)boronic acid is CC(C)(C)O.CC(C)(C)OC(=O)NS(=O)(=O)Cl.CC(C)(C)OC(=O)NS(=O)(=O)Nc1ccc(F)c(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F.NS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F.NS(=O)(=O)c1ccc(B(O)O)cc1.Nc1ccc(F)c(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F.O=C=NS(=O)(=O)Cl.

What is the InChIKey of (3-amino-2,6-difluorophenyl)-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]methanone;tert-butyl N-[[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]carbamate;tert-butyl N-chlorosulfonylcarbamate;4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide;2-methylpropan-2-ol;N-(oxomethylidene)sulfamoyl chloride;(4-sulfamoylphenyl)boronic acid?

The InChIKey is IUHWYGBNQQOLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrF2N5O6S.C19H14F2N6O5S2.C18H15BrF2N4O2.C6H8BNO4S.C5H10ClNO4S.C4H10O.CClNO3S/c1-23(2,3)37-22(33)30-38(34,35)29-15-8-7-14(25)17(18(15)26)20(32)19-13-10-12(24)11-27-21(13)31(28-19)16-6-4-5-9-36-16;20-13-5-6-14(27-34(23,31)32)16(21)15(13)18(28)17-12-7-10(8-24-19(12)26-25-17)9-1-3-11(4-2-9)33(22,29)30;19-9-7-10-16(17(26)14-11(20)4-5-12(22)15(14)21)24-25(18(10)23-8-9)13-3-1-2-6-27-13;8-13(11,12)6-3-1-5(2-4-6)7(9)10;1-5(2,3)11-4(8)7-12(6,9)10;1-4(2,3)5;2-7(5,6)3-1-4/h7-8,10-11,16,29H,4-6,9H2,1-3H3,(H,30,33);1-8,27H,(H2,22,29,30)(H2,23,31,32)(H,24,25,26);4-5,7-8,13H,1-3,6,22H2;1-4,9-10H,(H2,8,11,12);1-3H3,(H,7,8);5H,1-3H3;.

What are the key properties of (3-amino-2,6-difluorophenyl)-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]methanone;tert-butyl N-[[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]carbamate;tert-butyl N-chlorosulfonylcarbamate;4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide;2-methylpropan-2-ol;N-(oxomethylidene)sulfamoyl chloride;(4-sulfamoylphenyl)boronic acid?

(3-amino-2,6-difluorophenyl)-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]methanone;tert-butyl N-[[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]carbamate;tert-butyl N-chlorosulfonylcarbamate;4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide;2-methylpropan-2-ol;N-(oxomethylidene)sulfamoyl chloride;(4-sulfamoylphenyl)boronic acid has a molecular weight of 2194.50 g/mol, XLogP of 9.56, 19 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-2,6-difluorophenyl)-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]methanone;tert-butyl N-[[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]carbamate;tert-butyl N-chlorosulfonylcarbamate;4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide;2-methylpropan-2-ol;N-(oxomethylidene)sulfamoyl chloride;(4-sulfamoylphenyl)boronic acid is sourced from PubChem (CID 158807915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).