N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;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]methanesulfonamide;methanesulfonic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylate;molecular iodine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;triiodide;hydroiodide

C111H119B3Br2F8I6N19O30S5- — CID 167662172

About N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;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]methanesulfonamide;methanesulfonic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylate;molecular iodine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;triiodide;hydroiodide

N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;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]methanesulfonamide;methanesulfonic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylate;molecular iodine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;triiodide;hydroiodide (PubChem CID 167662172) has the molecular formula C111H119B3Br2F8I6N19O30S5- and a molecular weight of 3465.26 g/mol. Its IUPAC name is N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;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]methanesulfonamide;methanesulfonic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylate;molecular iodine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;triiodide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;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]methanesulfonamide;methanesulfonic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylate;molecular iodine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;triiodide;hydroiodide
• PubChem CID: 167662172
• Molecular Formula: C111H119B3Br2F8I6N19O30S5-
• Molecular Weight: 3465.26 g/mol
• Exact Mass: 3461.98
• IUPAC Name: N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;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]methanesulfonamide;methanesulfonic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylate;molecular iodine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;triiodide;hydroiodide
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3c(c2)c(C(=O)c2ccc(F)c(NS(C)(=O)=O)c2F)nn3C2CCCCO2)OC1(C)C.COC(=O)c1ccc(-c2cnc3c(c2)c(C(=O)c2ccc(F)c(NS(C)(=O)=O)c2F)nn3C2CCCCO2)cn1.COC(=O)c1ccc(-c2cnc3n[nH]c(C(=O)c4ccc(F)c(NS(C)(=O)=O)c4F)c3c2)cn1.COC(=O)c1ccc(Br)cn1.CS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F.CS(=O)(=O)O.I.II.I[I-]I
• InChI: InChI=1S/C26H23F2N5O6S.C25H29BF2N4O6S.C21H15F2N5O5S.C19H17BrF2N4O4S.C12H24B2O4.C7H6BrNO2.CH4O3S.I3.I2.HI/c1-38-26(35)19-9-6-14(12-29-19)15-11-17-22(31-33(25(17)30-13-15)20-5-3-4-10-39-20)24(34)16-7-8-18(27)23(21(16)28)32-40(2,36)37;1-24(2)25(3,4)38-26(37-24)14-12-16-20(30-32(23(16)29-13-14)18-8-6-7-11-36-18)22(33)15-9-10-17(27)21(19(15)28)31-39(5,34)35;1-33-21(30)15-6-3-10(8-24-15)11-7-13-17(26-27-20(13)25-9-11)19(29)12-4-5-14(22)18(16(12)23)28-34(2,31)32;1-31(28,29)25-17-13(21)6-5-11(15(17)22)18(27)16-12-8-10(20)9-23-19(12)26(24-16)14-4-2-3-7-30-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11-7(10)6-3-2-5(8)4-9-6;1-5(2,3)4;1-3-2;1-2;/h6-9,11-13,20,32H,3-5,10H2,1-2H3;9-10,12-13,18,31H,6-8,11H2,1-5H3;3-9,28H,1-2H3,(H,25,26,27);5-6,8-9,14,25H,2-4,7H2,1H3;1-8H3;2-4H,1H3;1H3,(H,2,3,4);;;1H/q;;;;;;;-1
• InChIKey: QXVPCLIXSHFGFK-UHFFFAOYSA-N
• XLogP: 18.18
• TPSA: 641.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 43
• Rotatable Bonds: 26
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3465.26
LogP ≤ 5	18.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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]methanesulfonamide;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]methanesulfonamide;methanesulfonic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylate;molecular iodine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;triiodide;hydroiodide?

The IUPAC name of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;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]methanesulfonamide;methanesulfonic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylate;molecular iodine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;triiodide;hydroiodide (CID 167662172) is N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;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]methanesulfonamide;methanesulfonic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylate;molecular iodine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;triiodide;hydroiodide.

What is the SMILES notation for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;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]methanesulfonamide;methanesulfonic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylate;molecular iodine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;triiodide;hydroiodide?

The canonical SMILES for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;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]methanesulfonamide;methanesulfonic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylate;molecular iodine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;triiodide;hydroiodide is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3c(c2)c(C(=O)c2ccc(F)c(NS(C)(=O)=O)c2F)nn3C2CCCCO2)OC1(C)C.COC(=O)c1ccc(-c2cnc3c(c2)c(C(=O)c2ccc(F)c(NS(C)(=O)=O)c2F)nn3C2CCCCO2)cn1.COC(=O)c1ccc(-c2cnc3n[nH]c(C(=O)c4ccc(F)c(NS(C)(=O)=O)c4F)c3c2)cn1.COC(=O)c1ccc(Br)cn1.CS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F.CS(=O)(=O)O.I.II.I[I-]I.

What is the InChIKey of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;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]methanesulfonamide;methanesulfonic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylate;molecular iodine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;triiodide;hydroiodide?

The InChIKey is QXVPCLIXSHFGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O6S.C25H29BF2N4O6S.C21H15F2N5O5S.C19H17BrF2N4O4S.C12H24B2O4.C7H6BrNO2.CH4O3S.I3.I2.HI/c1-38-26(35)19-9-6-14(12-29-19)15-11-17-22(31-33(25(17)30-13-15)20-5-3-4-10-39-20)24(34)16-7-8-18(27)23(21(16)28)32-40(2,36)37;1-24(2)25(3,4)38-26(37-24)14-12-16-20(30-32(23(16)29-13-14)18-8-6-7-11-36-18)22(33)15-9-10-17(27)21(19(15)28)31-39(5,34)35;1-33-21(30)15-6-3-10(8-24-15)11-7-13-17(26-27-20(13)25-9-11)19(29)12-4-5-14(22)18(16(12)23)28-34(2,31)32;1-31(28,29)25-17-13(21)6-5-11(15(17)22)18(27)16-12-8-10(20)9-23-19(12)26(24-16)14-4-2-3-7-30-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11-7(10)6-3-2-5(8)4-9-6;1-5(2,3)4;1-3-2;1-2;/h6-9,11-13,20,32H,3-5,10H2,1-2H3;9-10,12-13,18,31H,6-8,11H2,1-5H3;3-9,28H,1-2H3,(H,25,26,27);5-6,8-9,14,25H,2-4,7H2,1H3;1-8H3;2-4H,1H3;1H3,(H,2,3,4);;;1H/q;;;;;;;-1;;.

What are the key properties of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;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]methanesulfonamide;methanesulfonic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylate;molecular iodine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;triiodide;hydroiodide?

N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;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]methanesulfonamide;methanesulfonic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylate;molecular iodine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;triiodide;hydroiodide has a molecular weight of 3465.26 g/mol, XLogP of 18.18, 26 rotatable bonds, 6 hydrogen bond donors, and 43 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]methanesulfonamide;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]methanesulfonamide;methanesulfonic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate;methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylate;molecular iodine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;triiodide;hydroiodide is sourced from PubChem (CID 167662172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).