1-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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 157211499

About 1-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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 157211499) has the molecular formula C71H70N36O9 and a molecular weight of 1605.79 g/mol. Its IUPAC name is 1-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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: 157211499
• Molecular Formula: C71H70N36O9
• Molecular Weight: 1605.79 g/mol
• Exact Mass: 1604.83
• IUPAC Name: 1-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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]c1nc(-n2nnnc2N2C([2H])([2H])C([2H])([2H])N(C(=O)C(=O)c3c[nH]c4c(-n5nc(C([2H])([2H])[2H])nc5[2H])ncc(OC)c34)C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1C.[2H]c1nc(-n2nnnc2N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5nc(C([2H])([2H])[2H])nc5[2H])ncc(OC)c34)CC2)c([2H])c([2H])c1C.[2H]c1nc(C([2H])([2H])[2H])nn1-c1ncc(OC)c2c(C(=O)C(=O)N3C([2H])([2H])C([2H])([2H])N(c4nnnn4-c4ccccn4)C([2H])([2H])C3([2H])[2H])c[nH]c12
• 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/i2D3,4D,5D,6D2,7D2,8D2,9D2,10D,13D;2D3,4D,5D,10D,13D;1D3,7D2,8D2,9D2,10D2,13D
• InChIKey: ARYCNPMGXNSSAP-MYQLICBUSA-N
• XLogP: 1.71
• TPSA: 497.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 39
• Rotatable Bonds: 21
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1605.79
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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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 157211499) is 1-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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]c1nc(-n2nnnc2N2C([2H])([2H])C([2H])([2H])N(C(=O)C(=O)c3c[nH]c4c(-n5nc(C([2H])([2H])[2H])nc5[2H])ncc(OC)c34)C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1C.[2H]c1nc(-n2nnnc2N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5nc(C([2H])([2H])[2H])nc5[2H])ncc(OC)c34)CC2)c([2H])c([2H])c1C.[2H]c1nc(C([2H])([2H])[2H])nn1-c1ncc(OC)c2c(C(=O)C(=O)N3C([2H])([2H])C([2H])([2H])N(c4nnnn4-c4ccccn4)C([2H])([2H])C3([2H])[2H])c[nH]c12.

What is the InChIKey of 1-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-MYQLICBUSA-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/i2D3,4D,5D,6D2,7D2,8D2,9D2,10D,13D;2D3,4D,5D,10D,13D;1D3,7D2,8D2,9D2,10D2,13D.

What are the key properties of 1-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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 1605.79 g/mol, XLogP of 1.71, 21 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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-[7-[5-deuterio-3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-4-methoxy-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 157211499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).