5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;5-methoxy-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ol;N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;tri(propan-2-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)silane
C122H146BrF9N18O11Si3 — CID 159926921
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;5-methoxy-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ol;N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;tri(propan-2-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)silane
SMILESBrc1cnc2[nH]ccc2c1.CC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccc(C=O)cn1.CC(C)[Si](Oc1cnc2[nH]cc(C(O)c3ccc(N(Cc4ccc(C(F)(F)F)cc4)C(=O)OC(C)(C)C)nc3)c2c1)(C(C)C)C(C)C.CC(C)[Si](Oc1cnc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)cc4)nc3)c2c1)(C(C)C)C(C)C.CC(C)[Si](Oc1cnc2[nH]ccc2c1)(C(C)C)C(C)C.COc1cnc2[nH]ccc2c1.Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C35H45F3N4O4Si.C30H37F3N4OSi.C19H19F3N2O3.C16H26N2OSi.C8H8N2O.C7H5BrN2.C7H6N2O/c1-21(2)47(22(3)4,23(5)6)46-27-16-28-29(19-41-32(28)40-18-27)31(43)25-12-15-30(39-17-25)42(33(44)45-34(7,8)9)20-24-10-13-26(14-11-24)35(36,37)38;1-19(2)39(20(3)4,21(5)6)38-26-14-27-24(17-36-29(27)37-18-26)13-23-9-12-28(35-16-23)34-15-22-7-10-25(11-8-22)30(31,32)33;1-18(2,3)27-17(26)24(16-9-6-14(12-25)10-23-16)11-13-4-7-15(8-5-13)19(20,21)22;1-11(2)20(12(3)4,13(5)6)19-15-9-14-7-8-17-16(14)18-10-15;1-11-7-4-6-2-3-9-8(6)10-5-7;8-6-3-5-1-2-9-7(5)10-4-6;10-6-3-5-1-2-8-7(5)9-4-6/h10-19,21-23,31,43H,20H2,1-9H3,(H,40,41);7-12,14,16-21H,13,15H2,1-6H3,(H,34,35)(H,36,37);4-10,12H,11H2,1-3H3;7-13H,1-6H3,(H,17,18);2-5H,1H3,(H,9,10);1-4H,(H,9,10);1-4,10H,(H,8,9)
InChIKeyNZDDJFFDBPOZTG-UHFFFAOYSA-N
MW2375.77 g/mol
LogP33.43
Rot. Bonds30
About 5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;5-methoxy-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ol;N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;tri(propan-2-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)silane
5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;5-methoxy-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ol;N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;tri(propan-2-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)silane (PubChem CID 159926921) has the molecular formula C122H146BrF9N18O11Si3 and a molecular weight of 2375.77 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;5-methoxy-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ol;N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;tri(propan-2-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)silane.
Molecular Properties
| Compound Name | 5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;5-methoxy-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ol;N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;tri(propan-2-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)silane |
|---|---|
| PubChem CID | 159926921 |
| Molecular Formula | C122H146BrF9N18O11Si3 |
| Molecular Weight | 2375.77 g/mol |
| Exact Mass | 2372.98 |
| IUPAC Name | 5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;5-methoxy-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ol;N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;tri(propan-2-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)silane |
| SMILES | Brc1cnc2[nH]ccc2c1.CC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccc(C=O)cn1.CC(C)[Si](Oc1cnc2[nH]cc(C(O)c3ccc(N(Cc4ccc(C(F)(F)F)cc4)C(=O)OC(C)(C)C)nc3)c2c1)(C(C)C)C(C)C.CC(C)[Si](Oc1cnc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)cc4)nc3)c2c1)(C(C)C)C(C)C.CC(C)[Si](Oc1cnc2[nH]ccc2c1)(C(C)C)C(C)C.COc1cnc2[nH]ccc2c1.Oc1cnc2[nH]ccc2c1 |
| InChI | InChI=1S/C35H45F3N4O4Si.C30H37F3N4OSi.C19H19F3N2O3.C16H26N2OSi.C8H8N2O.C7H5BrN2.C7H6N2O/c1-21(2)47(22(3)4,23(5)6)46-27-16-28-29(19-41-32(28)40-18-27)31(43)25-12-15-30(39-17-25)42(33(44)45-34(7,8)9)20-24-10-13-26(14-11-24)35(36,37)38;1-19(2)39(20(3)4,21(5)6)38-26-14-27-24(17-36-29(27)37-18-26)13-23-9-12-28(35-16-23)34-15-22-7-10-25(11-8-22)30(31,32)33;1-18(2,3)27-17(26)24(16-9-6-14(12-25)10-23-16)11-13-4-7-15(8-5-13)19(20,21)22;1-11(2)20(12(3)4,13(5)6)19-15-9-14-7-8-17-16(14)18-10-15;1-11-7-4-6-2-3-9-8(6)10-5-7;8-6-3-5-1-2-9-7(5)10-4-6;10-6-3-5-1-2-8-7(5)9-4-6/h10-19,21-23,31,43H,20H2,1-9H3,(H,40,41);7-12,14,16-21H,13,15H2,1-6H3,(H,34,35)(H,36,37);4-10,12H,11H2,1-3H3;7-13H,1-6H3,(H,17,18);2-5H,1H3,(H,9,10);1-4H,(H,9,10);1-4,10H,(H,8,9) |
| InChIKey | NZDDJFFDBPOZTG-UHFFFAOYSA-N |
| XLogP | 33.43 |
| TPSA | 376.31 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 164 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2375.77 |
| LogP ≤ 5 | 33.43 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;5-methoxy-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ol;N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;tri(propan-2-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)silane?
The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;5-methoxy-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ol;N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;tri(propan-2-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)silane (CID 159926921) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;5-methoxy-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ol;N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;tri(propan-2-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)silane.
What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;5-methoxy-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ol;N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;tri(propan-2-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)silane?
The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;5-methoxy-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ol;N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;tri(propan-2-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)silane is Brc1cnc2[nH]ccc2c1.CC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccc(C=O)cn1.CC(C)[Si](Oc1cnc2[nH]cc(C(O)c3ccc(N(Cc4ccc(C(F)(F)F)cc4)C(=O)OC(C)(C)C)nc3)c2c1)(C(C)C)C(C)C.CC(C)[Si](Oc1cnc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)cc4)nc3)c2c1)(C(C)C)C(C)C.CC(C)[Si](Oc1cnc2[nH]ccc2c1)(C(C)C)C(C)C.COc1cnc2[nH]ccc2c1.Oc1cnc2[nH]ccc2c1.
What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;5-methoxy-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ol;N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;tri(propan-2-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)silane?
The InChIKey is NZDDJFFDBPOZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F3N4O4Si.C30H37F3N4OSi.C19H19F3N2O3.C16H26N2OSi.C8H8N2O.C7H5BrN2.C7H6N2O/c1-21(2)47(22(3)4,23(5)6)46-27-16-28-29(19-41-32(28)40-18-27)31(43)25-12-15-30(39-17-25)42(33(44)45-34(7,8)9)20-24-10-13-26(14-11-24)35(36,37)38;1-19(2)39(20(3)4,21(5)6)38-26-14-27-24(17-36-29(27)37-18-26)13-23-9-12-28(35-16-23)34-15-22-7-10-25(11-8-22)30(31,32)33;1-18(2,3)27-17(26)24(16-9-6-14(12-25)10-23-16)11-13-4-7-15(8-5-13)19(20,21)22;1-11(2)20(12(3)4,13(5)6)19-15-9-14-7-8-17-16(14)18-10-15;1-11-7-4-6-2-3-9-8(6)10-5-7;8-6-3-5-1-2-9-7(5)10-4-6;10-6-3-5-1-2-8-7(5)9-4-6/h10-19,21-23,31,43H,20H2,1-9H3,(H,40,41);7-12,14,16-21H,13,15H2,1-6H3,(H,34,35)(H,36,37);4-10,12H,11H2,1-3H3;7-13H,1-6H3,(H,17,18);2-5H,1H3,(H,9,10);1-4H,(H,9,10);1-4,10H,(H,8,9).
What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;5-methoxy-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ol;N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;tri(propan-2-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)silane?
5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;5-methoxy-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ol;N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;tri(propan-2-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)silane has a molecular weight of 2375.77 g/mol, XLogP of 33.43, 30 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;5-methoxy-1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridin-5-ol;N-[[4-(trifluoromethyl)phenyl]methyl]-5-[[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;tri(propan-2-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)silane is sourced from PubChem (CID 159926921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159926921 — identifiers, structure, computed properties (public domain)
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