5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid;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;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;hydrochloride

C99H87BBrClF8N20O24S4 — CID 158663740

About 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid;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;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;hydrochloride

5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid;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;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;hydrochloride (PubChem CID 158663740) has the molecular formula C99H87BBrClF8N20O24S4 and a molecular weight of 2347.32 g/mol. Its IUPAC name is 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid;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;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;hydrochloride.

Molecular Properties

• Compound Name: 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid;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;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;hydrochloride
• PubChem CID: 158663740
• Molecular Formula: C99H87BBrClF8N20O24S4
• Molecular Weight: 2347.32 g/mol
• Exact Mass: 2344.39
• IUPAC Name: 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid;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;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;hydrochloride
• SMILES: 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)c2[nH]nc3ncc(-c4ccc(C(=O)O)nc4)cc23)c1F.Cl
• InChI: InChI=1S/C26H23F2N5O6S.C25H29BF2N4O6S.C21H15F2N5O5S.C20H13F2N5O5S.C7H6BrNO2.ClH/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;1-33(31,32)27-17-13(21)4-3-11(15(17)22)18(28)16-12-6-10(8-24-19(12)26-25-16)9-2-5-14(20(29)30)23-7-9;1-11-7(10)6-3-2-5(8)4-9-6;/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);2-8,27H,1H3,(H,29,30)(H,24,25,26);2-4H,1H3;1H
• InChIKey: OHULGTYQKWAJQD-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 602.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 26
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2347.32
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid;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;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;hydrochloride?

The IUPAC name of 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid;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;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;hydrochloride (CID 158663740) is 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid;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;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;hydrochloride.

What is the SMILES notation for 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid;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;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;hydrochloride?

The canonical SMILES for 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid;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;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;hydrochloride is 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)c2[nH]nc3ncc(-c4ccc(C(=O)O)nc4)cc23)c1F.Cl.

What is the InChIKey of 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid;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;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;hydrochloride?

The InChIKey is OHULGTYQKWAJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O6S.C25H29BF2N4O6S.C21H15F2N5O5S.C20H13F2N5O5S.C7H6BrNO2.ClH/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;1-33(31,32)27-17-13(21)4-3-11(15(17)22)18(28)16-12-6-10(8-24-19(12)26-25-16)9-2-5-14(20(29)30)23-7-9;1-11-7(10)6-3-2-5(8)4-9-6;/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);2-8,27H,1H3,(H,29,30)(H,24,25,26);2-4H,1H3;1H.

What are the key properties of 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid;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;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;hydrochloride?

5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid;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;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;hydrochloride has a molecular weight of 2347.32 g/mol, XLogP of 14.51, 26 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-2-carboxylic acid;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;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;hydrochloride is sourced from PubChem (CID 158663740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).