1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]piperidine-4-carbonitrile

C43H67FN6O4Si3 — CID 156776447

IUPAC1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]piperidine-4-carbonitrile
SMILESCCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CN4CCC(C#N)CC4)cn3COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C43H67FN6O4Si3/c1-11-34-25-41(54-32-53-20-23-57(8,9)10)39(44)26-38(34)35-12-13-37-40(24-35)50(31-52-19-22-56(5,6)7)47-42(37)43-46-36(28-48-16-14-33(27-45)15-17-48)29-49(43)30-51-18-21-55(2,3)4/h12-13,24-26,29,33H,11,14-23,28,30-32H2,1-10H3
InChIKeyWXQZTXIYANDLPA-UHFFFAOYSA-N
MW835.30 g/mol
LogP10.32
Rot. Bonds21

About 1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]piperidine-4-carbonitrile

1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]piperidine-4-carbonitrile (PubChem CID 156776447) has the molecular formula C43H67FN6O4Si3 and a molecular weight of 835.30 g/mol. Its IUPAC name is 1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]piperidine-4-carbonitrile
PubChem CID156776447
Molecular FormulaC43H67FN6O4Si3
Molecular Weight835.30 g/mol
Exact Mass834.45
IUPAC Name1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]piperidine-4-carbonitrile
SMILESCCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CN4CCC(C#N)CC4)cn3COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C43H67FN6O4Si3/c1-11-34-25-41(54-32-53-20-23-57(8,9)10)39(44)26-38(34)35-12-13-37-40(24-35)50(31-52-19-22-56(5,6)7)47-42(37)43-46-36(28-48-16-14-33(27-45)15-17-48)29-49(43)30-51-18-21-55(2,3)4/h12-13,24-26,29,33H,11,14-23,28,30-32H2,1-10H3
InChIKeyWXQZTXIYANDLPA-UHFFFAOYSA-N
XLogP10.32
TPSA99.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.30
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]piperidine-4-carbonitrile (CID 156776447) is 1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]piperidine-4-carbonitrile is CCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CN4CCC(C#N)CC4)cn3COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of 1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]piperidine-4-carbonitrile?
The InChIKey is WXQZTXIYANDLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H67FN6O4Si3/c1-11-34-25-41(54-32-53-20-23-57(8,9)10)39(44)26-38(34)35-12-13-37-40(24-35)50(31-52-19-22-56(5,6)7)47-42(37)43-46-36(28-48-16-14-33(27-45)15-17-48)29-49(43)30-51-18-21-55(2,3)4/h12-13,24-26,29,33H,11,14-23,28,30-32H2,1-10H3.
What are the key properties of 1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]piperidine-4-carbonitrile?
1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]piperidine-4-carbonitrile has a molecular weight of 835.30 g/mol, XLogP of 10.32, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 156776447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).