tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidine-1-carboxylate;1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;methane;prop-2-enoic acid

C83H94Cl3N15O12 — CID 159235669

About tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidine-1-carboxylate;1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;methane;prop-2-enoic acid

tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidine-1-carboxylate;1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;methane;prop-2-enoic acid (PubChem CID 159235669) has the molecular formula C83H94Cl3N15O12 and a molecular weight of 1600.12 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidine-1-carboxylate;1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;methane;prop-2-enoic acid.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidine-1-carboxylate;1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;methane;prop-2-enoic acid
• PubChem CID: 159235669
• Molecular Formula: C83H94Cl3N15O12
• Molecular Weight: 1600.12 g/mol
• Exact Mass: 1597.63
• IUPAC Name: tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidine-1-carboxylate;1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;methane;prop-2-enoic acid
• SMILES: C.C=CC(=O)N1CC[C@@H](N(C)c2n[nH]c3nccc(Oc4ccc(Cl)cc4)c23)C1.C=CC(=O)O.COc1ccc(Cn2nc(N(C)[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(Cl)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(Cl)cc4)ccnc32)cc1
• InChI: InChI=1S/C30H34ClN5O4.C29H32ClN5O4.C20H20ClN5O2.C3H4O2.CH4/c1-30(2,3)40-29(37)35-17-15-22(19-35)34(4)28-26-25(39-24-12-8-21(31)9-13-24)14-16-32-27(26)36(33-28)18-20-6-10-23(38-5)11-7-20;1-29(2,3)39-28(36)34-16-14-21(18-34)32-26-25-24(38-23-11-7-20(30)8-12-23)13-15-31-27(25)35(33-26)17-19-5-9-22(37-4)10-6-19;1-3-17(27)26-11-9-14(12-26)25(2)20-18-16(8-10-22-19(18)23-24-20)28-15-6-4-13(21)5-7-15;1-2-3(4)5;/h6-14,16,22H,15,17-19H2,1-5H3;5-13,15,21H,14,16-18H2,1-4H3,(H,32,33);3-8,10,14H,1,9,11-12H2,2H3,(H,22,23,24);2H,1H2,(H,4,5);1H4/t22-;21-;14-;;/m111../s1
• InChIKey: KTLCFRNRAPJCFS-QWMUUGBWSA-N
• XLogP: 17.25
• TPSA: 284.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1600.12
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidine-1-carboxylate;1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;methane;prop-2-enoic acid?

The IUPAC name of tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidine-1-carboxylate;1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;methane;prop-2-enoic acid (CID 159235669) is tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidine-1-carboxylate;1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;methane;prop-2-enoic acid.

What is the SMILES notation for tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidine-1-carboxylate;1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;methane;prop-2-enoic acid?

The canonical SMILES for tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidine-1-carboxylate;1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;methane;prop-2-enoic acid is C.C=CC(=O)N1CC[C@@H](N(C)c2n[nH]c3nccc(Oc4ccc(Cl)cc4)c23)C1.C=CC(=O)O.COc1ccc(Cn2nc(N(C)[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(Cl)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(Cl)cc4)ccnc32)cc1.

What is the InChIKey of tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidine-1-carboxylate;1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;methane;prop-2-enoic acid?

The InChIKey is KTLCFRNRAPJCFS-QWMUUGBWSA-N. The full InChI is InChI=1S/C30H34ClN5O4.C29H32ClN5O4.C20H20ClN5O2.C3H4O2.CH4/c1-30(2,3)40-29(37)35-17-15-22(19-35)34(4)28-26-25(39-24-12-8-21(31)9-13-24)14-16-32-27(26)36(33-28)18-20-6-10-23(38-5)11-7-20;1-29(2,3)39-28(36)34-16-14-21(18-34)32-26-25-24(38-23-11-7-20(30)8-12-23)13-15-31-27(25)35(33-26)17-19-5-9-22(37-4)10-6-19;1-3-17(27)26-11-9-14(12-26)25(2)20-18-16(8-10-22-19(18)23-24-20)28-15-6-4-13(21)5-7-15;1-2-3(4)5;/h6-14,16,22H,15,17-19H2,1-5H3;5-13,15,21H,14,16-18H2,1-4H3,(H,32,33);3-8,10,14H,1,9,11-12H2,2H3,(H,22,23,24);2H,1H2,(H,4,5);1H4/t22-;21-;14-;;/m111../s1.

What are the key properties of tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidine-1-carboxylate;1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;methane;prop-2-enoic acid?

tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidine-1-carboxylate;1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;methane;prop-2-enoic acid has a molecular weight of 1600.12 g/mol, XLogP of 17.25, 20 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidine-1-carboxylate;1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;methane;prop-2-enoic acid is sourced from PubChem (CID 159235669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).