4,5,7-trideuterio-2-[[5,6-dideuterio-3-methoxy-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole

C16H15F2N3O4S — CID 135950338

IUPAC4,5,7-trideuterio-2-[[5,6-dideuterio-3-methoxy-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole
SMILES[2H]c1nc(CS(=O)c2nc3c([2H])c([2H])c(OC(F)F)c([2H])c3[nH]2)c(OC)c(OC([2H])([2H])[2H])c1[2H]
InChIInChI=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)/i1D3,3D,4D,5D,6D,7D
InChIKeyIQPSEEYGBUAQFF-ZVMOLSBMSA-N
MW391.42 g/mol
LogP2.88
Rot. Bonds8

About 4,5,7-trideuterio-2-[[5,6-dideuterio-3-methoxy-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole

4,5,7-trideuterio-2-[[5,6-dideuterio-3-methoxy-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole (PubChem CID 135950338) has the molecular formula C16H15F2N3O4S and a molecular weight of 391.42 g/mol. Its IUPAC name is 4,5,7-trideuterio-2-[[5,6-dideuterio-3-methoxy-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole.

Molecular Properties

Compound Name4,5,7-trideuterio-2-[[5,6-dideuterio-3-methoxy-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole
PubChem CID135950338
Molecular FormulaC16H15F2N3O4S
Molecular Weight391.42 g/mol
Exact Mass391.13
IUPAC Name4,5,7-trideuterio-2-[[5,6-dideuterio-3-methoxy-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole
SMILES[2H]c1nc(CS(=O)c2nc3c([2H])c([2H])c(OC(F)F)c([2H])c3[nH]2)c(OC)c(OC([2H])([2H])[2H])c1[2H]
InChIInChI=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)/i1D3,3D,4D,5D,6D,7D
InChIKeyIQPSEEYGBUAQFF-ZVMOLSBMSA-N
XLogP2.88
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5,7-trideuterio-2-[[5,6-dideuterio-3-methoxy-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole?
The IUPAC name of 4,5,7-trideuterio-2-[[5,6-dideuterio-3-methoxy-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole (CID 135950338) is 4,5,7-trideuterio-2-[[5,6-dideuterio-3-methoxy-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole.
What is the SMILES notation for 4,5,7-trideuterio-2-[[5,6-dideuterio-3-methoxy-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole?
The canonical SMILES for 4,5,7-trideuterio-2-[[5,6-dideuterio-3-methoxy-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole is [2H]c1nc(CS(=O)c2nc3c([2H])c([2H])c(OC(F)F)c([2H])c3[nH]2)c(OC)c(OC([2H])([2H])[2H])c1[2H].
What is the InChIKey of 4,5,7-trideuterio-2-[[5,6-dideuterio-3-methoxy-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole?
The InChIKey is IQPSEEYGBUAQFF-ZVMOLSBMSA-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)/i1D3,3D,4D,5D,6D,7D.
What are the key properties of 4,5,7-trideuterio-2-[[5,6-dideuterio-3-methoxy-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole?
4,5,7-trideuterio-2-[[5,6-dideuterio-3-methoxy-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole has a molecular weight of 391.42 g/mol, XLogP of 2.88, 8 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-[[5,6-dideuterio-3-methoxy-4-(trideuteriomethoxy)-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole is sourced from PubChem (CID 135950338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).