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

C33H39F4N9O3Si — CID 156752284

IUPACbenzyl (3S)-4-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)CCN1c1nc(NCc2nc3c(F)cccc3n2COCC[Si](C)(C)C)n2ncc(C(F)(F)F)c2n1
InChIInChI=1S/C33H39F4N9O3Si/c1-22-19-43(32(47)49-20-23-9-6-5-7-10-23)13-14-44(22)31-41-29-24(33(35,36)37)17-39-46(29)30(42-31)38-18-27-40-28-25(34)11-8-12-26(28)45(27)21-48-15-16-50(2,3)4/h5-12,17,22H,13-16,18-21H2,1-4H3,(H,38,41,42)/t22-/m0/s1
InChIKeyFXXYYXKXOATYMG-QFIPXVFZSA-N
MW713.81 g/mol
LogP6.40
Rot. Bonds11

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

benzyl (3S)-4-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 156752284) has the molecular formula C33H39F4N9O3Si and a molecular weight of 713.81 g/mol. Its IUPAC name is benzyl (3S)-4-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-4-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3-methylpiperazine-1-carboxylate
PubChem CID156752284
Molecular FormulaC33H39F4N9O3Si
Molecular Weight713.81 g/mol
Exact Mass713.29
IUPAC Namebenzyl (3S)-4-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)CCN1c1nc(NCc2nc3c(F)cccc3n2COCC[Si](C)(C)C)n2ncc(C(F)(F)F)c2n1
InChIInChI=1S/C33H39F4N9O3Si/c1-22-19-43(32(47)49-20-23-9-6-5-7-10-23)13-14-44(22)31-41-29-24(33(35,36)37)17-39-46(29)30(42-31)38-18-27-40-28-25(34)11-8-12-26(28)45(27)21-48-15-16-50(2,3)4/h5-12,17,22H,13-16,18-21H2,1-4H3,(H,38,41,42)/t22-/m0/s1
InChIKeyFXXYYXKXOATYMG-QFIPXVFZSA-N
XLogP6.40
TPSA114.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.81
LogP ≤ 56.40
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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (3S)-4-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3-methylpiperazine-1-carboxylate (CID 156752284) is benzyl (3S)-4-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-4-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (3S)-4-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OCc2ccccc2)CCN1c1nc(NCc2nc3c(F)cccc3n2COCC[Si](C)(C)C)n2ncc(C(F)(F)F)c2n1.
What is the InChIKey of benzyl (3S)-4-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is FXXYYXKXOATYMG-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H39F4N9O3Si/c1-22-19-43(32(47)49-20-23-9-6-5-7-10-23)13-14-44(22)31-41-29-24(33(35,36)37)17-39-46(29)30(42-31)38-18-27-40-28-25(34)11-8-12-26(28)45(27)21-48-15-16-50(2,3)4/h5-12,17,22H,13-16,18-21H2,1-4H3,(H,38,41,42)/t22-/m0/s1.
What are the key properties of benzyl (3S)-4-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3-methylpiperazine-1-carboxylate?
benzyl (3S)-4-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 713.81 g/mol, XLogP of 6.40, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 156752284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).