3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-(6-bromo-3-pyridinyl)ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;tert-butyl N-[5-[5-[(1R)-1-[[5-cyano-3-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyrazin-2-yl]amino]ethyl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[5,4-b]pyridin-5-yl]boronic acid

C96H92BBrF6N30O11 — CID 158965275

About 3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-(6-bromo-3-pyridinyl)ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;tert-butyl N-[5-[5-[(1R)-1-[[5-cyano-3-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyrazin-2-yl]amino]ethyl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[5,4-b]pyridin-5-yl]boronic acid

3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-(6-bromo-3-pyridinyl)ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;tert-butyl N-[5-[5-[(1R)-1-[[5-cyano-3-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyrazin-2-yl]amino]ethyl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[5,4-b]pyridin-5-yl]boronic acid (PubChem CID 158965275) has the molecular formula C96H92BBrF6N30O11 and a molecular weight of 2046.69 g/mol. Its IUPAC name is 3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-(6-bromo-3-pyridinyl)ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;tert-butyl N-[5-[5-[(1R)-1-[[5-cyano-3-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyrazin-2-yl]amino]ethyl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[5,4-b]pyridin-5-yl]boronic acid.

Molecular Properties

• Compound Name: 3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-(6-bromo-3-pyridinyl)ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;tert-butyl N-[5-[5-[(1R)-1-[[5-cyano-3-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyrazin-2-yl]amino]ethyl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[5,4-b]pyridin-5-yl]boronic acid
• PubChem CID: 158965275
• Molecular Formula: C96H92BBrF6N30O11
• Molecular Weight: 2046.69 g/mol
• Exact Mass: 2044.67
• IUPAC Name: 3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-(6-bromo-3-pyridinyl)ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;tert-butyl N-[5-[5-[(1R)-1-[[5-cyano-3-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyrazin-2-yl]amino]ethyl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[5,4-b]pyridin-5-yl]boronic acid
• SMILES: CC(C)(C)OC(=O)Nc1nn(C(=O)OC(C)(C)C)c2ncc(B(O)O)cc12.C[C@H](NC(=O)c1nc(C#N)cnc1N[C@H](C)c1ccc(-c2cnc3n[nH]c(N)c3c2)nc1)c1ccc(F)c(F)c1.C[C@H](NC(=O)c1nc(C#N)cnc1N[C@H](C)c1ccc(-c2cnc3n[nH]c(NC(=O)OC(C)(C)C)c3c2)nc1)c1ccc(F)c(F)c1.C[C@H](NC(=O)c1nc(C#N)cnc1N[C@H](C)c1ccc(Br)nc1)c1ccc(F)c(F)c1
• InChI: InChI=1S/C32H30F2N10O3.C27H22F2N10O.C21H17BrF2N6O.C16H23BN4O6/c1-16(18-6-8-23(33)24(34)11-18)40-30(45)26-29(38-15-21(12-35)41-26)39-17(2)19-7-9-25(36-13-19)20-10-22-27(37-14-20)43-44-28(22)42-31(46)47-32(3,4)5;1-13(15-3-5-20(28)21(29)8-15)36-27(40)23-26(34-12-18(9-30)37-23)35-14(2)16-4-6-22(32-10-16)17-7-19-24(31)38-39-25(19)33-11-17;1-11(13-3-5-16(23)17(24)7-13)29-21(31)19-20(27-10-15(8-25)30-19)28-12(2)14-4-6-18(22)26-9-14;1-15(2,3)26-13(22)19-11-10-7-9(17(24)25)8-18-12(10)21(20-11)14(23)27-16(4,5)6/h6-11,13-17H,1-5H3,(H,38,39)(H,40,45)(H2,37,42,43,44,46);3-8,10-14H,1-2H3,(H,34,35)(H,36,40)(H3,31,33,38,39);3-7,9-12H,1-2H3,(H,27,28)(H,29,31);7-8,24-25H,1-6H3,(H,19,20,22)/t16-,17+;13-,14+;11-,12+;/m000./s1
• InChIKey: JNCVETVNKVBCAM-BFIGFHNYSA-N
• XLogP: 15.87
• TPSA: 594.06 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 23
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2046.69
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-(6-bromo-3-pyridinyl)ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;tert-butyl N-[5-[5-[(1R)-1-[[5-cyano-3-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyrazin-2-yl]amino]ethyl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[5,4-b]pyridin-5-yl]boronic acid?

The IUPAC name of 3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-(6-bromo-3-pyridinyl)ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;tert-butyl N-[5-[5-[(1R)-1-[[5-cyano-3-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyrazin-2-yl]amino]ethyl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[5,4-b]pyridin-5-yl]boronic acid (CID 158965275) is 3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-(6-bromo-3-pyridinyl)ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;tert-butyl N-[5-[5-[(1R)-1-[[5-cyano-3-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyrazin-2-yl]amino]ethyl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[5,4-b]pyridin-5-yl]boronic acid.

What is the SMILES notation for 3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-(6-bromo-3-pyridinyl)ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;tert-butyl N-[5-[5-[(1R)-1-[[5-cyano-3-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyrazin-2-yl]amino]ethyl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[5,4-b]pyridin-5-yl]boronic acid?

The canonical SMILES for 3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-(6-bromo-3-pyridinyl)ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;tert-butyl N-[5-[5-[(1R)-1-[[5-cyano-3-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyrazin-2-yl]amino]ethyl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[5,4-b]pyridin-5-yl]boronic acid is CC(C)(C)OC(=O)Nc1nn(C(=O)OC(C)(C)C)c2ncc(B(O)O)cc12.C[C@H](NC(=O)c1nc(C#N)cnc1N[C@H](C)c1ccc(-c2cnc3n[nH]c(N)c3c2)nc1)c1ccc(F)c(F)c1.C[C@H](NC(=O)c1nc(C#N)cnc1N[C@H](C)c1ccc(-c2cnc3n[nH]c(NC(=O)OC(C)(C)C)c3c2)nc1)c1ccc(F)c(F)c1.C[C@H](NC(=O)c1nc(C#N)cnc1N[C@H](C)c1ccc(Br)nc1)c1ccc(F)c(F)c1.

What is the InChIKey of 3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-(6-bromo-3-pyridinyl)ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;tert-butyl N-[5-[5-[(1R)-1-[[5-cyano-3-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyrazin-2-yl]amino]ethyl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[5,4-b]pyridin-5-yl]boronic acid?

The InChIKey is JNCVETVNKVBCAM-BFIGFHNYSA-N. The full InChI is InChI=1S/C32H30F2N10O3.C27H22F2N10O.C21H17BrF2N6O.C16H23BN4O6/c1-16(18-6-8-23(33)24(34)11-18)40-30(45)26-29(38-15-21(12-35)41-26)39-17(2)19-7-9-25(36-13-19)20-10-22-27(37-14-20)43-44-28(22)42-31(46)47-32(3,4)5;1-13(15-3-5-20(28)21(29)8-15)36-27(40)23-26(34-12-18(9-30)37-23)35-14(2)16-4-6-22(32-10-16)17-7-19-24(31)38-39-25(19)33-11-17;1-11(13-3-5-16(23)17(24)7-13)29-21(31)19-20(27-10-15(8-25)30-19)28-12(2)14-4-6-18(22)26-9-14;1-15(2,3)26-13(22)19-11-10-7-9(17(24)25)8-18-12(10)21(20-11)14(23)27-16(4,5)6/h6-11,13-17H,1-5H3,(H,38,39)(H,40,45)(H2,37,42,43,44,46);3-8,10-14H,1-2H3,(H,34,35)(H,36,40)(H3,31,33,38,39);3-7,9-12H,1-2H3,(H,27,28)(H,29,31);7-8,24-25H,1-6H3,(H,19,20,22)/t16-,17+;13-,14+;11-,12+;/m000./s1.

What are the key properties of 3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-(6-bromo-3-pyridinyl)ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;tert-butyl N-[5-[5-[(1R)-1-[[5-cyano-3-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyrazin-2-yl]amino]ethyl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[5,4-b]pyridin-5-yl]boronic acid?

3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-(6-bromo-3-pyridinyl)ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;tert-butyl N-[5-[5-[(1R)-1-[[5-cyano-3-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyrazin-2-yl]amino]ethyl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[5,4-b]pyridin-5-yl]boronic acid has a molecular weight of 2046.69 g/mol, XLogP of 15.87, 23 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-1-[6-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[(1R)-1-(6-bromo-3-pyridinyl)ethyl]amino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;tert-butyl N-[5-[5-[(1R)-1-[[5-cyano-3-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoyl]pyrazin-2-yl]amino]ethyl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]carbamate;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[5,4-b]pyridin-5-yl]boronic acid is sourced from PubChem (CID 158965275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).