5-[[2-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethylsulfanyl)phenyl]benzimidazol-2-amine

C30H25F3N6O3S — CID 22040814

IUPAC5-[[2-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethylsulfanyl)phenyl]benzimidazol-2-amine
SMILESCOCCOc1ccc2nc(-c3cc(Oc4ccc5c(c4)nc(Nc4cccc(SC(F)(F)F)c4)n5C)ccn3)[nH]c2c1
InChIInChI=1S/C30H25F3N6O3S/c1-39-27-9-7-20(16-25(27)38-29(39)35-18-4-3-5-22(14-18)43-30(31,32)33)42-21-10-11-34-26(17-21)28-36-23-8-6-19(15-24(23)37-28)41-13-12-40-2/h3-11,14-17H,12-13H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyKMMQEOXXSVQSBM-UHFFFAOYSA-N
MW606.63 g/mol
LogP7.68
Rot. Bonds10

About 5-[[2-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethylsulfanyl)phenyl]benzimidazol-2-amine

5-[[2-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethylsulfanyl)phenyl]benzimidazol-2-amine (PubChem CID 22040814) has the molecular formula C30H25F3N6O3S and a molecular weight of 606.63 g/mol. Its IUPAC name is 5-[[2-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethylsulfanyl)phenyl]benzimidazol-2-amine.

Molecular Properties

Compound Name5-[[2-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethylsulfanyl)phenyl]benzimidazol-2-amine
PubChem CID22040814
Molecular FormulaC30H25F3N6O3S
Molecular Weight606.63 g/mol
Exact Mass606.17
IUPAC Name5-[[2-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethylsulfanyl)phenyl]benzimidazol-2-amine
SMILESCOCCOc1ccc2nc(-c3cc(Oc4ccc5c(c4)nc(Nc4cccc(SC(F)(F)F)c4)n5C)ccn3)[nH]c2c1
InChIInChI=1S/C30H25F3N6O3S/c1-39-27-9-7-20(16-25(27)38-29(39)35-18-4-3-5-22(14-18)43-30(31,32)33)42-21-10-11-34-26(17-21)28-36-23-8-6-19(15-24(23)37-28)41-13-12-40-2/h3-11,14-17H,12-13H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyKMMQEOXXSVQSBM-UHFFFAOYSA-N
XLogP7.68
TPSA99.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.63
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethylsulfanyl)phenyl]benzimidazol-2-amine?
The IUPAC name of 5-[[2-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethylsulfanyl)phenyl]benzimidazol-2-amine (CID 22040814) is 5-[[2-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethylsulfanyl)phenyl]benzimidazol-2-amine.
What is the SMILES notation for 5-[[2-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethylsulfanyl)phenyl]benzimidazol-2-amine?
The canonical SMILES for 5-[[2-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethylsulfanyl)phenyl]benzimidazol-2-amine is COCCOc1ccc2nc(-c3cc(Oc4ccc5c(c4)nc(Nc4cccc(SC(F)(F)F)c4)n5C)ccn3)[nH]c2c1.
What is the InChIKey of 5-[[2-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethylsulfanyl)phenyl]benzimidazol-2-amine?
The InChIKey is KMMQEOXXSVQSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O3S/c1-39-27-9-7-20(16-25(27)38-29(39)35-18-4-3-5-22(14-18)43-30(31,32)33)42-21-10-11-34-26(17-21)28-36-23-8-6-19(15-24(23)37-28)41-13-12-40-2/h3-11,14-17H,12-13H2,1-2H3,(H,35,38)(H,36,37).
What are the key properties of 5-[[2-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethylsulfanyl)phenyl]benzimidazol-2-amine?
5-[[2-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethylsulfanyl)phenyl]benzimidazol-2-amine has a molecular weight of 606.63 g/mol, XLogP of 7.68, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethylsulfanyl)phenyl]benzimidazol-2-amine is sourced from PubChem (CID 22040814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).