N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;ethyl 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;molecular iodine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;hydroiodide

C81H75BBrF6I3N12O19S3 — CID 167543142

About N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;ethyl 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;molecular iodine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;hydroiodide

N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;ethyl 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;molecular iodine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;hydroiodide (PubChem CID 167543142) has the molecular formula C81H75BBrF6I3N12O19S3 and a molecular weight of 2202.17 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;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;ethyl 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;molecular iodine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;ethyl 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;molecular iodine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;hydroiodide
• PubChem CID: 167543142
• Molecular Formula: C81H75BBrF6I3N12O19S3
• Molecular Weight: 2202.17 g/mol
• Exact Mass: 2200.07
• IUPAC Name: N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;ethyl 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;molecular iodine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;hydroiodide
• SMILES: CC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.CCOC(=O)c1ccc(-c2cnc3n[nH]c(C(=O)c4ccc(F)c(NS(C)(=O)=O)c4F)c3c2)cc1.CS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(-c4ccc(C(=O)O)cc4)cc23)c1F.CS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F.I.II
• InChI: InChI=1S/C26H22F2N4O6S.C23H18F2N4O5S.C19H17BrF2N4O4S.C13H17BO4.I2.HI/c1-39(36,37)31-23-19(27)10-9-17(21(23)28)24(33)22-18-12-16(14-5-7-15(8-6-14)26(34)35)13-29-25(18)32(30-22)20-4-2-3-11-38-20;1-3-34-23(31)13-6-4-12(5-7-13)14-10-16-19(27-28-22(16)26-11-14)21(30)15-8-9-17(24)20(18(15)25)29-35(2,32)33;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;1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;1-2;/h5-10,12-13,20,31H,2-4,11H2,1H3,(H,34,35);4-11,29H,3H2,1-2H3,(H,26,27,28);5-6,8-9,14,25H,2-4,7H2,1H3;5-8H,1-4H3,(H,15,16);;1H
• InChIKey: QQIUREAGSXFVEP-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 430.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2202.17
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

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-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;ethyl 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;molecular iodine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;hydroiodide?

The IUPAC name of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;ethyl 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;molecular iodine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;hydroiodide (CID 167543142) is N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;ethyl 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;molecular iodine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;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;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;ethyl 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;molecular iodine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;hydroiodide?

The canonical SMILES for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;ethyl 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;molecular iodine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;hydroiodide is CC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.CCOC(=O)c1ccc(-c2cnc3n[nH]c(C(=O)c4ccc(F)c(NS(C)(=O)=O)c4F)c3c2)cc1.CS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(-c4ccc(C(=O)O)cc4)cc23)c1F.CS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F.I.II.

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

The InChIKey is QQIUREAGSXFVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O6S.C23H18F2N4O5S.C19H17BrF2N4O4S.C13H17BO4.I2.HI/c1-39(36,37)31-23-19(27)10-9-17(21(23)28)24(33)22-18-12-16(14-5-7-15(8-6-14)26(34)35)13-29-25(18)32(30-22)20-4-2-3-11-38-20;1-3-34-23(31)13-6-4-12(5-7-13)14-10-16-19(27-28-22(16)26-11-14)21(30)15-8-9-17(24)20(18(15)25)29-35(2,32)33;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;1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;1-2;/h5-10,12-13,20,31H,2-4,11H2,1H3,(H,34,35);4-11,29H,3H2,1-2H3,(H,26,27,28);5-6,8-9,14,25H,2-4,7H2,1H3;5-8H,1-4H3,(H,15,16);;1H.

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;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;ethyl 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;molecular iodine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;hydroiodide?

N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]methanesulfonamide;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;ethyl 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;molecular iodine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;hydroiodide has a molecular weight of 2202.17 g/mol, XLogP of 15.91, 21 rotatable bonds, 6 hydrogen bond donors, and 25 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;4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;ethyl 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;molecular iodine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;hydroiodide is sourced from PubChem (CID 167543142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).