4,5,7-trideuterio-2-[dideuterio-(5,6-dideuterio-3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl-6-(difluoromethoxy)-1H-benzimidazole

C16H15F2N3O4S — CID 135950352

About 4,5,7-trideuterio-2-[dideuterio-(5,6-dideuterio-3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl-6-(difluoromethoxy)-1H-benzimidazole

4,5,7-trideuterio-2-[dideuterio-(5,6-dideuterio-3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl-6-(difluoromethoxy)-1H-benzimidazole (PubChem CID 135950352) has the molecular formula C16H15F2N3O4S and a molecular weight of 390.42 g/mol. Its IUPAC name is 4,5,7-trideuterio-2-[dideuterio-(5,6-dideuterio-3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl-6-(difluoromethoxy)-1H-benzimidazole.

Molecular Properties

• Compound Name: 4,5,7-trideuterio-2-[dideuterio-(5,6-dideuterio-3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl-6-(difluoromethoxy)-1H-benzimidazole
• PubChem CID: 135950352
• Molecular Formula: C16H15F2N3O4S
• Molecular Weight: 390.42 g/mol
• Exact Mass: 390.12
• IUPAC Name: 4,5,7-trideuterio-2-[dideuterio-(5,6-dideuterio-3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl-6-(difluoromethoxy)-1H-benzimidazole
• SMILES: [2H]c1nc(C([2H])([2H])S(=O)c2nc3c([2H])c([2H])c(OC(F)F)c([2H])c3[nH]2)c(OC)c(OC)c1[2H]
• InChI: InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)/i3D,4D,5D,6D,7D,8D2
• InChIKey: IQPSEEYGBUAQFF-QULXAFGCSA-N
• XLogP: 2.88
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.42
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4,5,7-trideuterio-2-[dideuterio-(5,6-dideuterio-3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl-6-(difluoromethoxy)-1H-benzimidazole?

The IUPAC name of 4,5,7-trideuterio-2-[dideuterio-(5,6-dideuterio-3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl-6-(difluoromethoxy)-1H-benzimidazole (CID 135950352) is 4,5,7-trideuterio-2-[dideuterio-(5,6-dideuterio-3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl-6-(difluoromethoxy)-1H-benzimidazole.

What is the SMILES notation for 4,5,7-trideuterio-2-[dideuterio-(5,6-dideuterio-3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl-6-(difluoromethoxy)-1H-benzimidazole?

The canonical SMILES for 4,5,7-trideuterio-2-[dideuterio-(5,6-dideuterio-3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl-6-(difluoromethoxy)-1H-benzimidazole is [2H]c1nc(C([2H])([2H])S(=O)c2nc3c([2H])c([2H])c(OC(F)F)c([2H])c3[nH]2)c(OC)c(OC)c1[2H].

What is the InChIKey of 4,5,7-trideuterio-2-[dideuterio-(5,6-dideuterio-3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl-6-(difluoromethoxy)-1H-benzimidazole?

The InChIKey is IQPSEEYGBUAQFF-QULXAFGCSA-N. The full InChI is InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)/i3D,4D,5D,6D,7D,8D2.

What are the key properties of 4,5,7-trideuterio-2-[dideuterio-(5,6-dideuterio-3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl-6-(difluoromethoxy)-1H-benzimidazole?

4,5,7-trideuterio-2-[dideuterio-(5,6-dideuterio-3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl-6-(difluoromethoxy)-1H-benzimidazole has a molecular weight of 390.42 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,7-trideuterio-2-[dideuterio-(5,6-dideuterio-3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl-6-(difluoromethoxy)-1H-benzimidazole is sourced from PubChem (CID 135950352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).