1-[2,2,3,3,5,5,6,6-octadeuterio-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[2,2,3,3,5,5,6,6-octadeuterio-4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

C71H70N24O12 — CID 161036280

About 1-[2,2,3,3,5,5,6,6-octadeuterio-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[2,2,3,3,5,5,6,6-octadeuterio-4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

1-[2,2,3,3,5,5,6,6-octadeuterio-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[2,2,3,3,5,5,6,6-octadeuterio-4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 161036280) has the molecular formula C71H70N24O12 and a molecular weight of 1491.74 g/mol. Its IUPAC name is 1-[2,2,3,3,5,5,6,6-octadeuterio-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[2,2,3,3,5,5,6,6-octadeuterio-4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[2,2,3,3,5,5,6,6-octadeuterio-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[2,2,3,3,5,5,6,6-octadeuterio-4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 161036280
• Molecular Formula: C71H70N24O12
• Molecular Weight: 1491.74 g/mol
• Exact Mass: 1490.81
• IUPAC Name: 1-[2,2,3,3,5,5,6,6-octadeuterio-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[2,2,3,3,5,5,6,6-octadeuterio-4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
• SMILES: [2H]C([2H])([2H])Oc1cnc(-n2cnc(C([2H])([2H])[2H])n2)c2[nH]cc(C(=O)C(=O)N3C([2H])([2H])C([2H])([2H])N(C(=O)c4ccccn4)C([2H])([2H])C3([2H])[2H])c12.[2H]c1nc(C(=O)N2C([2H])([2H])C([2H])([2H])N(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C([2H])([2H])[2H])n5)ncc(OC([2H])([2H])[2H])c34)C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1C.[2H]c1nc(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C([2H])([2H])[2H])n5)ncc(OC([2H])([2H])[2H])c34)CC2)c([2H])c([2H])c1C
• InChI: InChI=1S/2C24H24N8O4.C23H22N8O4/c2*1-14-4-5-17(25-10-14)23(34)30-6-8-31(9-7-30)24(35)21(33)16-11-26-20-19(16)18(36-3)12-27-22(20)32-13-28-15(2)29-32;1-14-27-13-31(28-14)21-19-18(17(35-2)12-26-21)15(11-25-19)20(32)23(34)30-9-7-29(8-10-30)22(33)16-5-3-4-6-24-16/h2*4-5,10-13,26H,6-9H2,1-3H3;3-6,11-13,25H,7-10H2,1-2H3/i2D3,3D3,4D,5D,6D2,7D2,8D2,9D2,10D;2D3,3D3,4D,5D,10D;1D3,2D3,7D2,8D2,9D2,10D2
• InChIKey: UAHFSZBZPKNZOX-XDCDHMNSSA-N
• XLogP: 3.69
• TPSA: 417.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1491.74
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,2,3,3,5,5,6,6-octadeuterio-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[2,2,3,3,5,5,6,6-octadeuterio-4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[2,2,3,3,5,5,6,6-octadeuterio-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[2,2,3,3,5,5,6,6-octadeuterio-4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 161036280) is 1-[2,2,3,3,5,5,6,6-octadeuterio-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[2,2,3,3,5,5,6,6-octadeuterio-4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[2,2,3,3,5,5,6,6-octadeuterio-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[2,2,3,3,5,5,6,6-octadeuterio-4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[2,2,3,3,5,5,6,6-octadeuterio-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[2,2,3,3,5,5,6,6-octadeuterio-4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is [2H]C([2H])([2H])Oc1cnc(-n2cnc(C([2H])([2H])[2H])n2)c2[nH]cc(C(=O)C(=O)N3C([2H])([2H])C([2H])([2H])N(C(=O)c4ccccn4)C([2H])([2H])C3([2H])[2H])c12.[2H]c1nc(C(=O)N2C([2H])([2H])C([2H])([2H])N(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C([2H])([2H])[2H])n5)ncc(OC([2H])([2H])[2H])c34)C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1C.[2H]c1nc(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C([2H])([2H])[2H])n5)ncc(OC([2H])([2H])[2H])c34)CC2)c([2H])c([2H])c1C.

What is the InChIKey of 1-[2,2,3,3,5,5,6,6-octadeuterio-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[2,2,3,3,5,5,6,6-octadeuterio-4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?

The InChIKey is UAHFSZBZPKNZOX-XDCDHMNSSA-N. The full InChI is InChI=1S/2C24H24N8O4.C23H22N8O4/c2*1-14-4-5-17(25-10-14)23(34)30-6-8-31(9-7-30)24(35)21(33)16-11-26-20-19(16)18(36-3)12-27-22(20)32-13-28-15(2)29-32;1-14-27-13-31(28-14)21-19-18(17(35-2)12-26-21)15(11-25-19)20(32)23(34)30-9-7-29(8-10-30)22(33)16-5-3-4-6-24-16/h2*4-5,10-13,26H,6-9H2,1-3H3;3-6,11-13,25H,7-10H2,1-2H3/i2D3,3D3,4D,5D,6D2,7D2,8D2,9D2,10D;2D3,3D3,4D,5D,10D;1D3,2D3,7D2,8D2,9D2,10D2.

What are the key properties of 1-[2,2,3,3,5,5,6,6-octadeuterio-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[2,2,3,3,5,5,6,6-octadeuterio-4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?

1-[2,2,3,3,5,5,6,6-octadeuterio-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[2,2,3,3,5,5,6,6-octadeuterio-4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 1491.74 g/mol, XLogP of 3.69, 21 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,2,3,3,5,5,6,6-octadeuterio-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[2,2,3,3,5,5,6,6-octadeuterio-4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3,4,6-trideuterio-5-methylpyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 161036280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).