Tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-chloro-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;methane;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridin-2-amine
C114H128BBrCl2N26O16 — CID 159418712
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-chloro-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;methane;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridin-2-amine
SMILESC.CC(C)(C)OC(=O)N1Cc2c(Cl)ncc(Br)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(Cl)ncc(Nc3ccc(N4C[C@@H]5C[C@H]4CO5)cn3)c2C1=O.Cn1ccc2c(-c3ncc(Nc4ccc(N5CCC[C@H]5CO)cn4)c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21.Cn1ccc2c(-c3ncc(Nc4ccc(N5C[C@@H]6C[C@H]5CO6)cn4)c4c3CNC4=O)ccnc21.Cn1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.Nc1ccc(N2C[C@@H]3C[C@H]2CO3)cn1
InChIInChI=1S/C30H33N7O4.C25H23N7O2.C22H24ClN5O4.C14H19BN2O2.C12H12BrClN2O3.C10H13N3O.CH4/c1-30(2,3)41-29(40)37-16-22-25(28(37)39)23(15-33-26(22)20-9-11-31-27-21(20)10-13-35(27)4)34-24-8-7-18(14-32-24)36-12-5-6-19(36)17-38;1-31-7-5-18-17(4-6-26-24(18)31)23-19-10-29-25(33)22(19)20(11-28-23)30-21-3-2-14(9-27-21)32-12-16-8-15(32)13-34-16;1-22(2,3)32-21(30)28-10-15-18(20(28)29)16(8-25-19(15)23)26-17-5-4-12(7-24-17)27-9-14-6-13(27)11-31-14;1-13(2)14(3,4)19-15(18-13)11-6-8-16-12-10(11)7-9-17(12)5;1-12(2,3)19-11(18)16-5-6-8(10(16)17)7(13)4-15-9(6)14;11-10-2-1-7(4-12-10)13-5-9-3-8(13)6-14-9;/h7-11,13-15,19,38H,5-6,12,16-17H2,1-4H3,(H,32,34);2-7,9,11,15-16H,8,10,12-13H2,1H3,(H,27,30)(H,29,33);4-5,7-8,13-14H,6,9-11H2,1-3H3,(H,24,26);6-9H,1-5H3;4H,5H2,1-3H3;1-2,4,8-9H,3,5-6H2,(H2,11,12);1H4/t19-;15-,16-;13-,14-;;;8-,9-;/m000..0./s1
InChIKeyLPMKORNPBCPUFR-VLRQLKLISA-N
MW2280.07 g/mol
LogP17.90
Rot. Bonds14
About Tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-chloro-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;methane;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridin-2-amine
Tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-chloro-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;methane;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridin-2-amine (PubChem CID 159418712) has the molecular formula C114H128BBrCl2N26O16 and a molecular weight of 2280.07 g/mol. Its IUPAC name is tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-chloro-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;methane;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridin-2-amine.
Molecular Properties
| Compound Name | Tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-chloro-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;methane;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridin-2-amine |
|---|---|
| PubChem CID | 159418712 |
| Molecular Formula | C114H128BBrCl2N26O16 |
| Molecular Weight | 2280.07 g/mol |
| Exact Mass | 2276.87 |
| IUPAC Name | tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-chloro-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;methane;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridin-2-amine |
| SMILES | C.CC(C)(C)OC(=O)N1Cc2c(Cl)ncc(Br)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(Cl)ncc(Nc3ccc(N4C[C@@H]5C[C@H]4CO5)cn3)c2C1=O.Cn1ccc2c(-c3ncc(Nc4ccc(N5CCC[C@H]5CO)cn4)c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21.Cn1ccc2c(-c3ncc(Nc4ccc(N5C[C@@H]6C[C@H]5CO6)cn4)c4c3CNC4=O)ccnc21.Cn1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.Nc1ccc(N2C[C@@H]3C[C@H]2CO3)cn1 |
| InChI | InChI=1S/C30H33N7O4.C25H23N7O2.C22H24ClN5O4.C14H19BN2O2.C12H12BrClN2O3.C10H13N3O.CH4/c1-30(2,3)41-29(40)37-16-22-25(28(37)39)23(15-33-26(22)20-9-11-31-27-21(20)10-13-35(27)4)34-24-8-7-18(14-32-24)36-12-5-6-19(36)17-38;1-31-7-5-18-17(4-6-26-24(18)31)23-19-10-29-25(33)22(19)20(11-28-23)30-21-3-2-14(9-27-21)32-12-16-8-15(32)13-34-16;1-22(2,3)32-21(30)28-10-15-18(20(28)29)16(8-25-19(15)23)26-17-5-4-12(7-24-17)27-9-14-6-13(27)11-31-14;1-13(2)14(3,4)19-15(18-13)11-6-8-16-12-10(11)7-9-17(12)5;1-12(2,3)19-11(18)16-5-6-8(10(16)17)7(13)4-15-9(6)14;11-10-2-1-7(4-12-10)13-5-9-3-8(13)6-14-9;/h7-11,13-15,19,38H,5-6,12,16-17H2,1-4H3,(H,32,34);2-7,9,11,15-16H,8,10,12-13H2,1H3,(H,27,30)(H,29,33);4-5,7-8,13-14H,6,9-11H2,1-3H3,(H,24,26);6-9H,1-5H3;4H,5H2,1-3H3;1-2,4,8-9H,3,5-6H2,(H2,11,12);1H4/t19-;15-,16-;13-,14-;;;8-,9-;/m000..0./s1 |
| InChIKey | LPMKORNPBCPUFR-VLRQLKLISA-N |
| XLogP | 17.90 |
| TPSA | 466.96 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 160 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2280.07 |
| LogP ≤ 5 | 17.90 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 38 |
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 Tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-chloro-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;methane;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridin-2-amine?
The IUPAC name of Tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-chloro-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;methane;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridin-2-amine (CID 159418712) is tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-chloro-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;methane;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridin-2-amine.
What is the SMILES notation for Tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-chloro-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;methane;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridin-2-amine?
The canonical SMILES for Tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-chloro-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;methane;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridin-2-amine is C.CC(C)(C)OC(=O)N1Cc2c(Cl)ncc(Br)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(Cl)ncc(Nc3ccc(N4C[C@@H]5C[C@H]4CO5)cn3)c2C1=O.Cn1ccc2c(-c3ncc(Nc4ccc(N5CCC[C@H]5CO)cn4)c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21.Cn1ccc2c(-c3ncc(Nc4ccc(N5C[C@@H]6C[C@H]5CO6)cn4)c4c3CNC4=O)ccnc21.Cn1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.Nc1ccc(N2C[C@@H]3C[C@H]2CO3)cn1.
What is the InChIKey of Tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-chloro-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;methane;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridin-2-amine?
The InChIKey is LPMKORNPBCPUFR-VLRQLKLISA-N. The full InChI is InChI=1S/C30H33N7O4.C25H23N7O2.C22H24ClN5O4.C14H19BN2O2.C12H12BrClN2O3.C10H13N3O.CH4/c1-30(2,3)41-29(40)37-16-22-25(28(37)39)23(15-33-26(22)20-9-11-31-27-21(20)10-13-35(27)4)34-24-8-7-18(14-32-24)36-12-5-6-19(36)17-38;1-31-7-5-18-17(4-6-26-24(18)31)23-19-10-29-25(33)22(19)20(11-28-23)30-21-3-2-14(9-27-21)32-12-16-8-15(32)13-34-16;1-22(2,3)32-21(30)28-10-15-18(20(28)29)16(8-25-19(15)23)26-17-5-4-12(7-24-17)27-9-14-6-13(27)11-31-14;1-13(2)14(3,4)19-15(18-13)11-6-8-16-12-10(11)7-9-17(12)5;1-12(2,3)19-11(18)16-5-6-8(10(16)17)7(13)4-15-9(6)14;11-10-2-1-7(4-12-10)13-5-9-3-8(13)6-14-9;/h7-11,13-15,19,38H,5-6,12,16-17H2,1-4H3,(H,32,34);2-7,9,11,15-16H,8,10,12-13H2,1H3,(H,27,30)(H,29,33);4-5,7-8,13-14H,6,9-11H2,1-3H3,(H,24,26);6-9H,1-5H3;4H,5H2,1-3H3;1-2,4,8-9H,3,5-6H2,(H2,11,12);1H4/t19-;15-,16-;13-,14-;;;8-,9-;/m000..0./s1.
What are the key properties of Tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-chloro-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;methane;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridin-2-amine?
Tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-chloro-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;methane;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridin-2-amine has a molecular weight of 2280.07 g/mol, XLogP of 17.90, 14 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-chloro-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;methane;4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridin-2-amine is sourced from PubChem (CID 159418712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159418712 — identifiers, structure, computed properties (public domain)
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