8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

C21H20N2O — CID 118880752

About 8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 118880752) has the molecular formula C21H20N2O and a molecular weight of 326.47 g/mol. Its IUPAC name is 8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 118880752
• Molecular Formula: C21H20N2O
• Molecular Weight: 326.47 g/mol
• Exact Mass: 326.22
• IUPAC Name: 8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])[2H])c(C([2H])(C)C([2H])([2H])[2H])cn3)cccc12
• InChI: InChI=1S/C21H20N2O/c1-12(2)18-11-22-19(10-13(18)3)17-7-5-6-15-16-9-8-14(4)23-21(16)24-20(15)17/h5-12H,1-4H3/i1D3,3D3,4D3,12D
• InChIKey: GVFDEJYUBOENRM-NCEJNHFWSA-N
• XLogP: 5.78
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	326.47
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (CID 118880752) is 8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])[2H])c(C([2H])(C)C([2H])([2H])[2H])cn3)cccc12.

What is the InChIKey of 8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is GVFDEJYUBOENRM-NCEJNHFWSA-N. The full InChI is InChI=1S/C21H20N2O/c1-12(2)18-11-22-19(10-13(18)3)17-7-5-6-15-16-9-8-14(4)23-21(16)24-20(15)17/h5-12H,1-4H3/i1D3,3D3,4D3,12D.

What are the key properties of 8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?

8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 326.47 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 118880752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).