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

C25H28N2O — CID 157295231

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

2-tert-butyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 157295231) has the molecular formula C25H28N2O and a molecular weight of 382.57 g/mol. Its IUPAC name is 2-tert-butyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-tert-butyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 157295231
• Molecular Formula: C25H28N2O
• Molecular Weight: 382.57 g/mol
• Exact Mass: 382.28
• IUPAC Name: 2-tert-butyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])c1cc(-c2ccc(C([2H])([2H])[2H])c3c2oc2nc(C(C)(C)C)ccc23)ncc1C([2H])(C)C([2H])([2H])[2H]
• InChI: InChI=1S/C25H28N2O/c1-14(2)19-13-26-20(12-16(19)4)17-9-8-15(3)22-18-10-11-21(25(5,6)7)27-24(18)28-23(17)22/h8-14H,1-7H3/i1D3,3D3,4D3,14D
• InChIKey: BWJVIKGACSBHBN-FTBRSMMUSA-N
• XLogP: 7.08
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.57
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-tert-butyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (CID 157295231) is 2-tert-butyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 2-tert-butyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1cc(-c2ccc(C([2H])([2H])[2H])c3c2oc2nc(C(C)(C)C)ccc23)ncc1C([2H])(C)C([2H])([2H])[2H].

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

The InChIKey is BWJVIKGACSBHBN-FTBRSMMUSA-N. The full InChI is InChI=1S/C25H28N2O/c1-14(2)19-13-26-20(12-16(19)4)17-9-8-15(3)22-18-10-11-21(25(5,6)7)27-24(18)28-23(17)22/h8-14H,1-7H3/i1D3,3D3,4D3,14D.

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

2-tert-butyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 382.57 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 157295231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).