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;5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylic acid;methyl 5-bromopyrimidine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyrimidine-2-carboxylate;molecular iodine;hydroiodide

C81H81BBrF6I3N18O19S3 — CID 167650109

About 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;5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylic acid;methyl 5-bromopyrimidine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyrimidine-2-carboxylate;molecular iodine;hydroiodide

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;5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylic acid;methyl 5-bromopyrimidine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyrimidine-2-carboxylate;molecular iodine;hydroiodide (PubChem CID 167650109) has the molecular formula C81H81BBrF6I3N18O19S3 and a molecular weight of 2292.26 g/mol. Its IUPAC name is 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;5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylic acid;methyl 5-bromopyrimidine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyrimidine-2-carboxylate;molecular iodine;hydroiodide.

Molecular Properties

• Compound Name: 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;5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylic acid;methyl 5-bromopyrimidine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyrimidine-2-carboxylate;molecular iodine;hydroiodide
• PubChem CID: 167650109
• Molecular Formula: C81H81BBrF6I3N18O19S3
• Molecular Weight: 2292.26 g/mol
• Exact Mass: 2290.14
• IUPAC Name: 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;5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylic acid;methyl 5-bromopyrimidine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyrimidine-2-carboxylate;molecular iodine;hydroiodide
• SMILES: CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(C(=O)O)nc4)cc23)c1F.CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(-c4cnc(C(=O)OC)nc4)cc23)c1F.CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F.COC(=O)c1ncc(Br)cn1.I.II
• InChI: InChI=1S/C27H33BF2N4O6S.C27H26F2N6O6S.C21H16F2N6O5S.C6H5BrN2O2.I2.HI/c1-6-13-41(36,37)33-23-19(29)11-10-17(21(23)30)24(35)22-18-14-16(28-39-26(2,3)27(4,5)40-28)15-31-25(18)34(32-22)20-9-7-8-12-38-20;1-3-10-42(38,39)34-23-19(28)8-7-17(21(23)29)24(36)22-18-11-15(16-13-30-25(31-14-16)27(37)40-2)12-32-26(18)35(33-22)20-6-4-5-9-41-20;1-2-5-35(33,34)29-17-14(22)4-3-12(15(17)23)18(30)16-13-6-10(7-24-19(13)28-27-16)11-8-25-20(21(31)32)26-9-11;1-11-6(10)5-8-2-4(7)3-9-5;1-2;/h10-11,14-15,20,33H,6-9,12-13H2,1-5H3;7-8,11-14,20,34H,3-6,9-10H2,1-2H3;3-4,6-9,29H,2,5H2,1H3,(H,31,32)(H,24,27,28);2-3H,1H3;;1H
• InChIKey: QLVSSUIUMVJOGH-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 496.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2292.26
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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;5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylic acid;methyl 5-bromopyrimidine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyrimidine-2-carboxylate;molecular iodine;hydroiodide?

The IUPAC name of 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;5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylic acid;methyl 5-bromopyrimidine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyrimidine-2-carboxylate;molecular iodine;hydroiodide (CID 167650109) is 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;5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylic acid;methyl 5-bromopyrimidine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyrimidine-2-carboxylate;molecular iodine;hydroiodide.

What is the SMILES notation for 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;5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylic acid;methyl 5-bromopyrimidine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyrimidine-2-carboxylate;molecular iodine;hydroiodide?

The canonical SMILES for 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;5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylic acid;methyl 5-bromopyrimidine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyrimidine-2-carboxylate;molecular iodine;hydroiodide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(C(=O)O)nc4)cc23)c1F.CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(-c4cnc(C(=O)OC)nc4)cc23)c1F.CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F.COC(=O)c1ncc(Br)cn1.I.II.

What is the InChIKey of 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;5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylic acid;methyl 5-bromopyrimidine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyrimidine-2-carboxylate;molecular iodine;hydroiodide?

The InChIKey is QLVSSUIUMVJOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BF2N4O6S.C27H26F2N6O6S.C21H16F2N6O5S.C6H5BrN2O2.I2.HI/c1-6-13-41(36,37)33-23-19(29)11-10-17(21(23)30)24(35)22-18-14-16(28-39-26(2,3)27(4,5)40-28)15-31-25(18)34(32-22)20-9-7-8-12-38-20;1-3-10-42(38,39)34-23-19(28)8-7-17(21(23)29)24(36)22-18-11-15(16-13-30-25(31-14-16)27(37)40-2)12-32-26(18)35(33-22)20-6-4-5-9-41-20;1-2-5-35(33,34)29-17-14(22)4-3-12(15(17)23)18(30)16-13-6-10(7-24-19(13)28-27-16)11-8-25-20(21(31)32)26-9-11;1-11-6(10)5-8-2-4(7)3-9-5;1-2;/h10-11,14-15,20,33H,6-9,12-13H2,1-5H3;7-8,11-14,20,34H,3-6,9-10H2,1-2H3;3-4,6-9,29H,2,5H2,1H3,(H,31,32)(H,24,27,28);2-3H,1H3;;1H.

What are the key properties of 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;5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylic acid;methyl 5-bromopyrimidine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyrimidine-2-carboxylate;molecular iodine;hydroiodide?

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;5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylic acid;methyl 5-bromopyrimidine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyrimidine-2-carboxylate;molecular iodine;hydroiodide has a molecular weight of 2292.26 g/mol, XLogP of 14.31, 26 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 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;5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrimidine-2-carboxylic acid;methyl 5-bromopyrimidine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyrimidine-2-carboxylate;molecular iodine;hydroiodide is sourced from PubChem (CID 167650109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).