[(2S)-2-amino-3-methoxy-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;4-bromobenzoyl chloride;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;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoate;hydrochloride

C127H129BBr3Cl2F8N19O34S4 — CID 159567280

About [(2S)-2-amino-3-methoxy-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;4-bromobenzoyl chloride;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;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoate;hydrochloride

[(2S)-2-amino-3-methoxy-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;4-bromobenzoyl chloride;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;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoate;hydrochloride (PubChem CID 159567280) has the molecular formula C127H129BBr3Cl2F8N19O34S4 and a molecular weight of 3067.21 g/mol. Its IUPAC name is [(2S)-2-amino-3-methoxy-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;4-bromobenzoyl chloride;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;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoate;hydrochloride.

Molecular Properties

• Compound Name: [(2S)-2-amino-3-methoxy-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;4-bromobenzoyl chloride;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;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoate;hydrochloride
• PubChem CID: 159567280
• Molecular Formula: C127H129BBr3Cl2F8N19O34S4
• Molecular Weight: 3067.21 g/mol
• Exact Mass: 3061.47
• IUPAC Name: [(2S)-2-amino-3-methoxy-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;4-bromobenzoyl chloride;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;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoate;hydrochloride
• SMILES: CC1(C)OB(c2cnc3c(c2)c(C(=O)c2ccc(F)c(NS(C)(=O)=O)c2F)nn3C2CCCCO2)OC1(C)C.COC(=O)[C@@H](N)COC(=O)c1ccc(-c2cnc3n[nH]c(C(=O)c4ccc(F)c(NS(C)(=O)=O)c4F)c3c2)cc1.COC(=O)[C@H](COC(=O)c1ccc(-c2cnc3c(c2)c(C(=O)c2ccc(F)c(NS(C)(=O)=O)c2F)nn3C2CCCCO2)cc1)NC(=O)OC(C)(C)C.COC(=O)[C@H](COC(=O)c1ccc(Br)cc1)NC(=O)OC(C)(C)C.CS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F.Cl.O=C(Cl)c1ccc(Br)cc1
• InChI: InChI=1S/C35H37F2N5O10S.C25H29BF2N4O6S.C25H21F2N5O7S.C19H17BrF2N4O4S.C16H20BrNO6.C7H4BrClO.ClH/c1-35(2,3)52-34(46)39-25(33(45)49-4)18-51-32(44)20-11-9-19(10-12-20)21-16-23-28(40-42(31(23)38-17-21)26-8-6-7-15-50-26)30(43)22-13-14-24(36)29(27(22)37)41-53(5,47)48;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;1-38-25(35)18(28)11-39-24(34)13-5-3-12(4-6-13)14-9-16-20(30-31-23(16)29-10-14)22(33)15-7-8-17(26)21(19(15)27)32-40(2,36)37;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;1-16(2,3)24-15(21)18-12(14(20)22-4)9-23-13(19)10-5-7-11(17)8-6-10;8-6-3-1-5(2-4-6)7(9)10;/h9-14,16-17,25-26,41H,6-8,15,18H2,1-5H3,(H,39,46);9-10,12-13,18,31H,6-8,11H2,1-5H3;3-10,18,32H,11,28H2,1-2H3,(H,29,30,31);5-6,8-9,14,25H,2-4,7H2,1H3;5-8,12H,9H2,1-4H3,(H,18,21);1-4H;1H/t25-,26?;;18-;;12-;;/m0.0.0../s1
• InChIKey: JFRXBBFSZMFYHM-HQSCOJADSA-N
• XLogP: 20.07
• TPSA: 710.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 46
• Rotatable Bonds: 37
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3067.21
LogP ≤ 5	20.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-methoxy-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;4-bromobenzoyl chloride;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;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoate;hydrochloride?

The IUPAC name of [(2S)-2-amino-3-methoxy-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;4-bromobenzoyl chloride;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;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoate;hydrochloride (CID 159567280) is [(2S)-2-amino-3-methoxy-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;4-bromobenzoyl chloride;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;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoate;hydrochloride.

What is the SMILES notation for [(2S)-2-amino-3-methoxy-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;4-bromobenzoyl chloride;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;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoate;hydrochloride?

The canonical SMILES for [(2S)-2-amino-3-methoxy-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;4-bromobenzoyl chloride;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;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoate;hydrochloride is CC1(C)OB(c2cnc3c(c2)c(C(=O)c2ccc(F)c(NS(C)(=O)=O)c2F)nn3C2CCCCO2)OC1(C)C.COC(=O)[C@@H](N)COC(=O)c1ccc(-c2cnc3n[nH]c(C(=O)c4ccc(F)c(NS(C)(=O)=O)c4F)c3c2)cc1.COC(=O)[C@H](COC(=O)c1ccc(-c2cnc3c(c2)c(C(=O)c2ccc(F)c(NS(C)(=O)=O)c2F)nn3C2CCCCO2)cc1)NC(=O)OC(C)(C)C.COC(=O)[C@H](COC(=O)c1ccc(Br)cc1)NC(=O)OC(C)(C)C.CS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F.Cl.O=C(Cl)c1ccc(Br)cc1.

What is the InChIKey of [(2S)-2-amino-3-methoxy-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;4-bromobenzoyl chloride;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;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoate;hydrochloride?

The InChIKey is JFRXBBFSZMFYHM-HQSCOJADSA-N. The full InChI is InChI=1S/C35H37F2N5O10S.C25H29BF2N4O6S.C25H21F2N5O7S.C19H17BrF2N4O4S.C16H20BrNO6.C7H4BrClO.ClH/c1-35(2,3)52-34(46)39-25(33(45)49-4)18-51-32(44)20-11-9-19(10-12-20)21-16-23-28(40-42(31(23)38-17-21)26-8-6-7-15-50-26)30(43)22-13-14-24(36)29(27(22)37)41-53(5,47)48;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;1-38-25(35)18(28)11-39-24(34)13-5-3-12(4-6-13)14-9-16-20(30-31-23(16)29-10-14)22(33)15-7-8-17(26)21(19(15)27)32-40(2,36)37;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;1-16(2,3)24-15(21)18-12(14(20)22-4)9-23-13(19)10-5-7-11(17)8-6-10;8-6-3-1-5(2-4-6)7(9)10;/h9-14,16-17,25-26,41H,6-8,15,18H2,1-5H3,(H,39,46);9-10,12-13,18,31H,6-8,11H2,1-5H3;3-10,18,32H,11,28H2,1-2H3,(H,29,30,31);5-6,8-9,14,25H,2-4,7H2,1H3;5-8,12H,9H2,1-4H3,(H,18,21);1-4H;1H/t25-,26?;;18-;;12-;;/m0.0.0../s1.

What are the key properties of [(2S)-2-amino-3-methoxy-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;4-bromobenzoyl chloride;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;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoate;hydrochloride?

[(2S)-2-amino-3-methoxy-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;4-bromobenzoyl chloride;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;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoate;hydrochloride has a molecular weight of 3067.21 g/mol, XLogP of 20.07, 37 rotatable bonds, 8 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-amino-3-methoxy-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoate;4-bromobenzoyl chloride;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;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate;[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]benzoate;hydrochloride is sourced from PubChem (CID 159567280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).