Bis(7-chloro-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridine);2-methyl-4H-imidazole;2-[7-(3-methyl-1,2,4-triazol-1-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;2-oxo-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]acetic acid;2-(trideuteriomethyl)-4H-imidazole

C₅₀H₄₈Cl₂N₁₈O₁₀ — CID 159117031

About Bis(7-chloro-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridine);2-methyl-4H-imidazole;2-[7-(3-methyl-1,2,4-triazol-1-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;2-oxo-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]acetic acid;2-(trideuteriomethyl)-4H-imidazole

Bis(7-chloro-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridine);2-methyl-4H-imidazole;2-[7-(3-methyl-1,2,4-triazol-1-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;2-oxo-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]acetic acid;2-(trideuteriomethyl)-4H-imidazole (PubChem CID 159117031) has the molecular formula C₅₀H₄₈Cl₂N₁₈O₁₀ and a molecular weight of 1150.07 g/mol. Its IUPAC name is bis(7-chloro-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridine);2-methyl-4H-imidazole;2-[7-(3-methyl-1,2,4-triazol-1-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;2-oxo-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]acetic acid;2-(trideuteriomethyl)-4H-imidazole.

Molecular Properties

• Compound Name: Bis(7-chloro-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridine);2-methyl-4H-imidazole;2-[7-(3-methyl-1,2,4-triazol-1-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;2-oxo-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]acetic acid;2-(trideuteriomethyl)-4H-imidazole
• PubChem CID: 159117031
• Molecular Formula: C₅₀H₄₈Cl₂N₁₈O₁₀
• Molecular Weight: 1150.07 g/mol
• Exact Mass: 1148.43
• IUPAC Name: bis(7-chloro-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridine);2-methyl-4H-imidazole;2-[7-(3-methyl-1,2,4-triazol-1-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;2-oxo-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]acetic acid;2-(trideuteriomethyl)-4H-imidazole
• SMILES: CC1=NCC=N1.[2H]C([2H])([2H])C1=NCC=N1.[2H]C([2H])([2H])Oc1cnc(-n2cnc(C([2H])([2H])[2H])n2)c2[nH]cc(C(=O)C(=O)O)c12.[2H]C([2H])([2H])Oc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)O)c12.[2H]C([2H])([2H])Oc1cnc(Cl)c2[nH]ccc12.[2H]C([2H])([2H])Oc1cnc(Cl)c2[nH]ccc12
• InChI: InChI=1S/2C13H11N5O4.2C8H7ClN2O.2C4H6N2/c2*1-6-16-5-18(17-6)12-10-9(8(22-2)4-15-12)7(3-14-10)11(19)13(20)21;2*1-12-6-4-11-8(9)7-5(6)2-3-10-7;2*1-4-5-2-3-6-4/h2*3-5,14H,1-2H3,(H,20,21);2*2-4,10H,1H3;2*2H,3H2,1H3/i1D3,2D3;2D3;3*1D3
• InChIKey: KFFHCNWXGFUGHK-PTZWKNGCSA-N
• XLogP: 6.88
• TPSA: 371.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1150.07
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bis(7-chloro-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridine);2-methyl-4H-imidazole;2-[7-(3-methyl-1,2,4-triazol-1-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;2-oxo-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]acetic acid;2-(trideuteriomethyl)-4H-imidazole?

The IUPAC name of Bis(7-chloro-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridine);2-methyl-4H-imidazole;2-[7-(3-methyl-1,2,4-triazol-1-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;2-oxo-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]acetic acid;2-(trideuteriomethyl)-4H-imidazole (CID 159117031) is bis(7-chloro-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridine);2-methyl-4H-imidazole;2-[7-(3-methyl-1,2,4-triazol-1-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;2-oxo-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]acetic acid;2-(trideuteriomethyl)-4H-imidazole.

What is the SMILES notation for Bis(7-chloro-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridine);2-methyl-4H-imidazole;2-[7-(3-methyl-1,2,4-triazol-1-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;2-oxo-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]acetic acid;2-(trideuteriomethyl)-4H-imidazole?

The canonical SMILES for Bis(7-chloro-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridine);2-methyl-4H-imidazole;2-[7-(3-methyl-1,2,4-triazol-1-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;2-oxo-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]acetic acid;2-(trideuteriomethyl)-4H-imidazole is CC1=NCC=N1.[2H]C([2H])([2H])C1=NCC=N1.[2H]C([2H])([2H])Oc1cnc(-n2cnc(C([2H])([2H])[2H])n2)c2[nH]cc(C(=O)C(=O)O)c12.[2H]C([2H])([2H])Oc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)O)c12.[2H]C([2H])([2H])Oc1cnc(Cl)c2[nH]ccc12.[2H]C([2H])([2H])Oc1cnc(Cl)c2[nH]ccc12.

What is the InChIKey of Bis(7-chloro-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridine);2-methyl-4H-imidazole;2-[7-(3-methyl-1,2,4-triazol-1-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;2-oxo-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]acetic acid;2-(trideuteriomethyl)-4H-imidazole?

The InChIKey is KFFHCNWXGFUGHK-PTZWKNGCSA-N. The full InChI is InChI=1S/2C13H11N5O4.2C8H7ClN2O.2C4H6N2/c2*1-6-16-5-18(17-6)12-10-9(8(22-2)4-15-12)7(3-14-10)11(19)13(20)21;2*1-12-6-4-11-8(9)7-5(6)2-3-10-7;2*1-4-5-2-3-6-4/h2*3-5,14H,1-2H3,(H,20,21);2*2-4,10H,1H3;2*2H,3H2,1H3/i1D3,2D3;2D3;3*1D3;.

What are the key properties of Bis(7-chloro-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridine);2-methyl-4H-imidazole;2-[7-(3-methyl-1,2,4-triazol-1-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;2-oxo-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]acetic acid;2-(trideuteriomethyl)-4H-imidazole?

Bis(7-chloro-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridine);2-methyl-4H-imidazole;2-[7-(3-methyl-1,2,4-triazol-1-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;2-oxo-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]acetic acid;2-(trideuteriomethyl)-4H-imidazole has a molecular weight of 1150.07 g/mol, XLogP of 6.88, 16 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(7-chloro-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridine);2-methyl-4H-imidazole;2-[7-(3-methyl-1,2,4-triazol-1-yl)-4-(trideuteriomethoxy)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;2-oxo-2-[4-(trideuteriomethoxy)-7-[3-(trideuteriomethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]acetic acid;2-(trideuteriomethyl)-4H-imidazole is sourced from PubChem (CID 159117031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159117031 — identifiers, structure, computed properties (public domain)

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