1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione
C71H70N36O9 — CID 157211500
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione
SMILES[2H]C1([2H])N(C(=O)C(=O)c2c[nH]c3c(-n4cnc(C)n4)ncc(OC)c23)C([2H])([2H])C([2H])([2H])N(c2nnnn2-c2ccccn2)C1([2H])[2H].[2H]c1nc(-n2nnnc2N2C([2H])([2H])C([2H])([2H])N(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C)n5)ncc(OC)c34)C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1C.[2H]c1nc(-n2nnnc2N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C)n5)ncc(OC)c34)CC2)c([2H])c([2H])c1C
InChIInChI=1S/2C24H24N12O3.C23H22N12O3/c2*1-14-4-5-18(25-10-14)36-24(29-31-32-36)34-8-6-33(7-9-34)23(38)21(37)16-11-26-20-19(16)17(39-3)12-27-22(20)35-13-28-15(2)30-35;1-14-27-13-34(29-14)21-19-18(16(38-2)12-26-21)15(11-25-19)20(36)22(37)32-7-9-33(10-8-32)23-28-30-31-35(23)17-5-3-4-6-24-17/h2*4-5,10-13,26H,6-9H2,1-3H3;3-6,11-13,25H,7-10H2,1-2H3/i4D,5D,6D2,7D2,8D2,9D2,10D;4D,5D,10D;7D2,8D2,9D2,10D2
InChIKeyARYCNPMGXNSSAP-PFUAKOTRSA-N
MW1593.72 g/mol
LogP1.71
Rot. Bonds18
About 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione (PubChem CID 157211500) has the molecular formula C71H70N36O9 and a molecular weight of 1593.72 g/mol. Its IUPAC name is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione.
Molecular Properties
| Compound Name | 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione |
|---|---|
| PubChem CID | 157211500 |
| Molecular Formula | C71H70N36O9 |
| Molecular Weight | 1593.72 g/mol |
| Exact Mass | 1592.75 |
| IUPAC Name | 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione |
| SMILES | [2H]C1([2H])N(C(=O)C(=O)c2c[nH]c3c(-n4cnc(C)n4)ncc(OC)c23)C([2H])([2H])C([2H])([2H])N(c2nnnn2-c2ccccn2)C1([2H])[2H].[2H]c1nc(-n2nnnc2N2C([2H])([2H])C([2H])([2H])N(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C)n5)ncc(OC)c34)C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1C.[2H]c1nc(-n2nnnc2N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C)n5)ncc(OC)c34)CC2)c([2H])c([2H])c1C |
| InChI | InChI=1S/2C24H24N12O3.C23H22N12O3/c2*1-14-4-5-18(25-10-14)36-24(29-31-32-36)34-8-6-33(7-9-34)23(38)21(37)16-11-26-20-19(16)17(39-3)12-27-22(20)35-13-28-15(2)30-35;1-14-27-13-34(29-14)21-19-18(16(38-2)12-26-21)15(11-25-19)20(36)22(37)32-7-9-33(10-8-32)23-28-30-31-35(23)17-5-3-4-6-24-17/h2*4-5,10-13,26H,6-9H2,1-3H3;3-6,11-13,25H,7-10H2,1-2H3/i4D,5D,6D2,7D2,8D2,9D2,10D;4D,5D,10D;7D2,8D2,9D2,10D2 |
| InChIKey | ARYCNPMGXNSSAP-PFUAKOTRSA-N |
| XLogP | 1.71 |
| TPSA | 497.19 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 116 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1593.72 |
| LogP ≤ 5 | 1.71 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 39 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione (CID 157211500) is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione is [2H]C1([2H])N(C(=O)C(=O)c2c[nH]c3c(-n4cnc(C)n4)ncc(OC)c23)C([2H])([2H])C([2H])([2H])N(c2nnnn2-c2ccccn2)C1([2H])[2H].[2H]c1nc(-n2nnnc2N2C([2H])([2H])C([2H])([2H])N(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C)n5)ncc(OC)c34)C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1C.[2H]c1nc(-n2nnnc2N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C)n5)ncc(OC)c34)CC2)c([2H])c([2H])c1C.
What is the InChIKey of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione?
The InChIKey is ARYCNPMGXNSSAP-PFUAKOTRSA-N. The full InChI is InChI=1S/2C24H24N12O3.C23H22N12O3/c2*1-14-4-5-18(25-10-14)36-24(29-31-32-36)34-8-6-33(7-9-34)23(38)21(37)16-11-26-20-19(16)17(39-3)12-27-22(20)35-13-28-15(2)30-35;1-14-27-13-34(29-14)21-19-18(16(38-2)12-26-21)15(11-25-19)20(36)22(37)32-7-9-33(10-8-32)23-28-30-31-35(23)17-5-3-4-6-24-17/h2*4-5,10-13,26H,6-9H2,1-3H3;3-6,11-13,25H,7-10H2,1-2H3/i4D,5D,6D2,7D2,8D2,9D2,10D;4D,5D,10D;7D2,8D2,9D2,10D2.
What are the key properties of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione?
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione has a molecular weight of 1593.72 g/mol, XLogP of 1.71, 18 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(3,4,6-trideuterio-5-methyl-2-pyridinyl)tetrazol-5-yl]piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 157211500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157211500 — identifiers, structure, computed properties (public domain)
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