benzyl 3-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C34H39F4N9O3Si — CID 156752217

IUPACbenzyl 3-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC[Si](C)(C)CCOCn1c(CNc2nc(N3CC4CCC(C3)N4C(=O)OCc3ccccc3)nc3c(C(F)(F)F)cnn23)nc2c(F)cccc21
InChIInChI=1S/C34H39F4N9O3Si/c1-51(2,3)15-14-49-21-45-27-11-7-10-26(35)29(27)41-28(45)17-39-31-43-32(42-30-25(34(36,37)38)16-40-47(30)31)44-18-23-12-13-24(19-44)46(23)33(48)50-20-22-8-5-4-6-9-22/h4-11,16,23-24H,12-15,17-21H2,1-3H3,(H,39,42,43)
InChIKeyXGWDPLIAQIXVIT-UHFFFAOYSA-N
MW725.82 g/mol
LogP6.55
Rot. Bonds11

About benzyl 3-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 156752217) has the molecular formula C34H39F4N9O3Si and a molecular weight of 725.82 g/mol. Its IUPAC name is benzyl 3-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID156752217
Molecular FormulaC34H39F4N9O3Si
Molecular Weight725.82 g/mol
Exact Mass725.29
IUPAC Namebenzyl 3-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC[Si](C)(C)CCOCn1c(CNc2nc(N3CC4CCC(C3)N4C(=O)OCc3ccccc3)nc3c(C(F)(F)F)cnn23)nc2c(F)cccc21
InChIInChI=1S/C34H39F4N9O3Si/c1-51(2,3)15-14-49-21-45-27-11-7-10-26(35)29(27)41-28(45)17-39-31-43-32(42-30-25(34(36,37)38)16-40-47(30)31)44-18-23-12-13-24(19-44)46(23)33(48)50-20-22-8-5-4-6-9-22/h4-11,16,23-24H,12-15,17-21H2,1-3H3,(H,39,42,43)
InChIKeyXGWDPLIAQIXVIT-UHFFFAOYSA-N
XLogP6.55
TPSA114.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.82
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl 3-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 156752217) is benzyl 3-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C[Si](C)(C)CCOCn1c(CNc2nc(N3CC4CCC(C3)N4C(=O)OCc3ccccc3)nc3c(C(F)(F)F)cnn23)nc2c(F)cccc21.
What is the InChIKey of benzyl 3-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XGWDPLIAQIXVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F4N9O3Si/c1-51(2,3)15-14-49-21-45-27-11-7-10-26(35)29(27)41-28(45)17-39-31-43-32(42-30-25(34(36,37)38)16-40-47(30)31)44-18-23-12-13-24(19-44)46(23)33(48)50-20-22-8-5-4-6-9-22/h4-11,16,23-24H,12-15,17-21H2,1-3H3,(H,39,42,43).
What are the key properties of benzyl 3-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 725.82 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 156752217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).