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

C31H32N2O — CID 158400173

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

8-[4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 158400173) has the molecular formula C31H32N2O and a molecular weight of 457.66 g/mol. Its IUPAC name is 8-[4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 158400173
• Molecular Formula: C31H32N2O
• Molecular Weight: 457.66 g/mol
• Exact Mass: 457.31
• IUPAC Name: 8-[4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
• SMILES: [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccc(C(C)(CC)CC)cc4C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn3)cccc12
• InChI: InChI=1S/C31H32N2O/c1-7-31(6,8-2)22-13-15-23(19(3)16-22)27-17-28(32-18-20(27)4)26-11-9-10-24-25-14-12-21(5)33-30(25)34-29(24)26/h9-18H,7-8H2,1-6H3/i3D3,4D3,5D3
• InChIKey: WWKHIOJLESHMGQ-YJMGCJIZSA-N
• XLogP: 8.71
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.66
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 8-[4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (CID 158400173) is 8-[4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 8-[4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccc(C(C)(CC)CC)cc4C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn3)cccc12.

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

The InChIKey is WWKHIOJLESHMGQ-YJMGCJIZSA-N. The full InChI is InChI=1S/C31H32N2O/c1-7-31(6,8-2)22-13-15-23(19(3)16-22)27-17-28(32-18-20(27)4)26-11-9-10-24-25-14-12-21(5)33-30(25)34-29(24)26/h9-18H,7-8H2,1-6H3/i3D3,4D3,5D3.

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

8-[4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 457.66 g/mol, XLogP of 8.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 158400173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).