6-(difluoromethoxy)-5-methoxy-2-[(3-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole

C23H21F2N3O5S — CID 57227839

IUPAC6-(difluoromethoxy)-5-methoxy-2-[(3-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
SMILESCOc1cc2nc(S(=O)Cc3nccc(OCc4ccccc4)c3OC)[nH]c2cc1OC(F)F
InChIInChI=1S/C23H21F2N3O5S/c1-30-19-10-15-16(11-20(19)33-22(24)25)28-23(27-15)34(29)13-17-21(31-2)18(8-9-26-17)32-12-14-6-4-3-5-7-14/h3-11,22H,12-13H2,1-2H3,(H,27,28)
InChIKeyHXJGCZNCORRBFL-UHFFFAOYSA-N
MW489.50 g/mol
LogP4.46
Rot. Bonds10

About 6-(difluoromethoxy)-5-methoxy-2-[(3-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole

6-(difluoromethoxy)-5-methoxy-2-[(3-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole (PubChem CID 57227839) has the molecular formula C23H21F2N3O5S and a molecular weight of 489.50 g/mol. Its IUPAC name is 6-(difluoromethoxy)-5-methoxy-2-[(3-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-(difluoromethoxy)-5-methoxy-2-[(3-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
PubChem CID57227839
Molecular FormulaC23H21F2N3O5S
Molecular Weight489.50 g/mol
Exact Mass489.12
IUPAC Name6-(difluoromethoxy)-5-methoxy-2-[(3-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
SMILESCOc1cc2nc(S(=O)Cc3nccc(OCc4ccccc4)c3OC)[nH]c2cc1OC(F)F
InChIInChI=1S/C23H21F2N3O5S/c1-30-19-10-15-16(11-20(19)33-22(24)25)28-23(27-15)34(29)13-17-21(31-2)18(8-9-26-17)32-12-14-6-4-3-5-7-14/h3-11,22H,12-13H2,1-2H3,(H,27,28)
InChIKeyHXJGCZNCORRBFL-UHFFFAOYSA-N
XLogP4.46
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5,6-bis(difluoromethoxy)-2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 54554112
2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole
CID 54456927
bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate
CID 68952729
2-[(R)-[4-(dideuteriomethoxy)-3-methoxy-2-pyridinyl]methylsulfinyl]-6-(difluoromethoxy)-1H-benzimidazole
CID 87488432
sodium;6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;hydride;2-methylpropan-1-ol
CID 173041620
6,6-difluoro-2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole
CID 54231331
N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-methoxy-3H-benzimidazol-5-yl]furan-2-carboxamide
CID 56663103
magnesium;disodium;bis(6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole)
CID 173170359
N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-piperidin-1-yl-3H-benzimidazol-5-yl]-2-phenylmethoxyacetamide
CID 56680196
2-[(4-methoxy-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 54076152
2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-3,5-dihydroimidazo[4,5-f]benzimidazole
CID 71232335
6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 158198664

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-5-methoxy-2-[(3-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The IUPAC name of 6-(difluoromethoxy)-5-methoxy-2-[(3-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole (CID 57227839) is 6-(difluoromethoxy)-5-methoxy-2-[(3-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for 6-(difluoromethoxy)-5-methoxy-2-[(3-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for 6-(difluoromethoxy)-5-methoxy-2-[(3-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is COc1cc2nc(S(=O)Cc3nccc(OCc4ccccc4)c3OC)[nH]c2cc1OC(F)F.
What is the InChIKey of 6-(difluoromethoxy)-5-methoxy-2-[(3-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The InChIKey is HXJGCZNCORRBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O5S/c1-30-19-10-15-16(11-20(19)33-22(24)25)28-23(27-15)34(29)13-17-21(31-2)18(8-9-26-17)32-12-14-6-4-3-5-7-14/h3-11,22H,12-13H2,1-2H3,(H,27,28).
What are the key properties of 6-(difluoromethoxy)-5-methoxy-2-[(3-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
6-(difluoromethoxy)-5-methoxy-2-[(3-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole has a molecular weight of 489.50 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-5-methoxy-2-[(3-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 57227839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).