5-(difluoromethoxy)-6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole

C16H14F3N3O2S — CID 15163487

IUPAC5-(difluoromethoxy)-6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
SMILESCOc1ccnc(CSc2nc3cc(OC(F)F)c(F)cc3[nH]2)c1C
InChIInChI=1S/C16H14F3N3O2S/c1-8-12(20-4-3-13(8)23-2)7-25-16-21-10-5-9(17)14(24-15(18)19)6-11(10)22-16/h3-6,15H,7H2,1-2H3,(H,21,22)
InChIKeyIIAYIOHRCPTDFX-UHFFFAOYSA-N
MW369.37 g/mol
LogP4.31
Rot. Bonds6

About 5-(difluoromethoxy)-6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole

5-(difluoromethoxy)-6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole (PubChem CID 15163487) has the molecular formula C16H14F3N3O2S and a molecular weight of 369.37 g/mol. Its IUPAC name is 5-(difluoromethoxy)-6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name5-(difluoromethoxy)-6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
PubChem CID15163487
Molecular FormulaC16H14F3N3O2S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Name5-(difluoromethoxy)-6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
SMILESCOc1ccnc(CSc2nc3cc(OC(F)F)c(F)cc3[nH]2)c1C
InChIInChI=1S/C16H14F3N3O2S/c1-8-12(20-4-3-13(8)23-2)7-25-16-21-10-5-9(17)14(24-15(18)19)6-11(10)22-16/h3-6,15H,7H2,1-2H3,(H,21,22)
InChIKeyIIAYIOHRCPTDFX-UHFFFAOYSA-N
XLogP4.31
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-pyrrolidin-1-yl-1H-benzimidazole
CID 18792726
6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 18792754
5,6-bis(difluoromethoxy)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54179205
6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5-[2-(methoxymethyl)pyrrolidin-1-yl]-1H-benzimidazole
CID 18792776
8-[6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazol-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 15454676
N-methoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-imine
CID 88661783
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole
CID 15166311
2-[[4-(1-ethoxyethoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole
CID 19710077
2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 10853679
2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 143294190
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile
CID 162764976
2-[[4-(3-iodopropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 89147872

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 5-(difluoromethoxy)-6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole (CID 15163487) is 5-(difluoromethoxy)-6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 5-(difluoromethoxy)-6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 5-(difluoromethoxy)-6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole is COc1ccnc(CSc2nc3cc(OC(F)F)c(F)cc3[nH]2)c1C.
What is the InChIKey of 5-(difluoromethoxy)-6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
The InChIKey is IIAYIOHRCPTDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2S/c1-8-12(20-4-3-13(8)23-2)7-25-16-21-10-5-9(17)14(24-15(18)19)6-11(10)22-16/h3-6,15H,7H2,1-2H3,(H,21,22).
What are the key properties of 5-(difluoromethoxy)-6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
5-(difluoromethoxy)-6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole has a molecular weight of 369.37 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-6-fluoro-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 15163487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).