1-[6-[2,6-difluoro-3-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]sulfonylmethyl]phenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one

C36H45F3N4O5SSi2 — CID 167675368

IUPAC1-[6-[2,6-difluoro-3-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]sulfonylmethyl]phenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one
SMILESCCC(=O)c1nn(COCC[Si](C)(C)C)c2c(F)c(-c3c(F)ccc(CS(=O)(=O)c4cccc5c4ncn5COCC[Si](C)(C)C)c3F)ccc12
InChIInChI=1S/C36H45F3N4O5SSi2/c1-8-29(44)34-26-14-13-25(33(39)36(26)43(41-34)23-48-17-19-51(5,6)7)31-27(37)15-12-24(32(31)38)20-49(45,46)30-11-9-10-28-35(30)40-21-42(28)22-47-16-18-50(2,3)4/h9-15,21H,8,16-20,22-23H2,1-7H3
InChIKeyUSPXYTZQUAHTNA-UHFFFAOYSA-N
MW759.01 g/mol
LogP8.66
Rot. Bonds16

About 1-[6-[2,6-difluoro-3-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]sulfonylmethyl]phenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one

1-[6-[2,6-difluoro-3-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]sulfonylmethyl]phenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one (PubChem CID 167675368) has the molecular formula C36H45F3N4O5SSi2 and a molecular weight of 759.01 g/mol. Its IUPAC name is 1-[6-[2,6-difluoro-3-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]sulfonylmethyl]phenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-[2,6-difluoro-3-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]sulfonylmethyl]phenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one
PubChem CID167675368
Molecular FormulaC36H45F3N4O5SSi2
Molecular Weight759.01 g/mol
Exact Mass758.26
IUPAC Name1-[6-[2,6-difluoro-3-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]sulfonylmethyl]phenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one
SMILESCCC(=O)c1nn(COCC[Si](C)(C)C)c2c(F)c(-c3c(F)ccc(CS(=O)(=O)c4cccc5c4ncn5COCC[Si](C)(C)C)c3F)ccc12
InChIInChI=1S/C36H45F3N4O5SSi2/c1-8-29(44)34-26-14-13-25(33(39)36(26)43(41-34)23-48-17-19-51(5,6)7)31-27(37)15-12-24(32(31)38)20-49(45,46)30-11-9-10-28-35(30)40-21-42(28)22-47-16-18-50(2,3)4/h9-15,21H,8,16-20,22-23H2,1-7H3
InChIKeyUSPXYTZQUAHTNA-UHFFFAOYSA-N
XLogP8.66
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.01
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2,6-difluoro-3-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]sulfonylmethyl]phenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one?
The IUPAC name of 1-[6-[2,6-difluoro-3-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]sulfonylmethyl]phenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one (CID 167675368) is 1-[6-[2,6-difluoro-3-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]sulfonylmethyl]phenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one.
What is the SMILES notation for 1-[6-[2,6-difluoro-3-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]sulfonylmethyl]phenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one?
The canonical SMILES for 1-[6-[2,6-difluoro-3-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]sulfonylmethyl]phenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one is CCC(=O)c1nn(COCC[Si](C)(C)C)c2c(F)c(-c3c(F)ccc(CS(=O)(=O)c4cccc5c4ncn5COCC[Si](C)(C)C)c3F)ccc12.
What is the InChIKey of 1-[6-[2,6-difluoro-3-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]sulfonylmethyl]phenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one?
The InChIKey is USPXYTZQUAHTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F3N4O5SSi2/c1-8-29(44)34-26-14-13-25(33(39)36(26)43(41-34)23-48-17-19-51(5,6)7)31-27(37)15-12-24(32(31)38)20-49(45,46)30-11-9-10-28-35(30)40-21-42(28)22-47-16-18-50(2,3)4/h9-15,21H,8,16-20,22-23H2,1-7H3.
What are the key properties of 1-[6-[2,6-difluoro-3-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]sulfonylmethyl]phenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one?
1-[6-[2,6-difluoro-3-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]sulfonylmethyl]phenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one has a molecular weight of 759.01 g/mol, XLogP of 8.66, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2,6-difluoro-3-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]sulfonylmethyl]phenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one is sourced from PubChem (CID 167675368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).