benzyl (2R,5R)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C34H41F3N10O3Si — CID 152729381

IUPACbenzyl (2R,5R)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESC[C@@H]1CC[C@@H](Nc2ncc(C(F)(F)F)c(-c3cn(COCC[Si](C)(C)C)c4nc(-c5nnnn5C)ccc34)n2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C34H41F3N10O3Si/c1-22-11-12-24(18-47(22)33(48)50-20-23-9-7-6-8-10-23)39-32-38-17-27(34(35,36)37)29(41-32)26-19-46(21-49-15-16-51(3,4)5)30-25(26)13-14-28(40-30)31-42-43-44-45(31)2/h6-10,13-14,17,19,22,24H,11-12,15-16,18,20-21H2,1-5H3,(H,38,39,41)/t22-,24-/m1/s1
InChIKeyZXHCHINBXTUXEK-ISKFKSNPSA-N
MW722.85 g/mol
LogP6.62
Rot. Bonds11

About benzyl (2R,5R)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

benzyl (2R,5R)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 152729381) has the molecular formula C34H41F3N10O3Si and a molecular weight of 722.85 g/mol. Its IUPAC name is benzyl (2R,5R)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,5R)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID152729381
Molecular FormulaC34H41F3N10O3Si
Molecular Weight722.85 g/mol
Exact Mass722.31
IUPAC Namebenzyl (2R,5R)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESC[C@@H]1CC[C@@H](Nc2ncc(C(F)(F)F)c(-c3cn(COCC[Si](C)(C)C)c4nc(-c5nnnn5C)ccc34)n2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C34H41F3N10O3Si/c1-22-11-12-24(18-47(22)33(48)50-20-23-9-7-6-8-10-23)39-32-38-17-27(34(35,36)37)29(41-32)26-19-46(21-49-15-16-51(3,4)5)30-25(26)13-14-28(40-30)31-42-43-44-45(31)2/h6-10,13-14,17,19,22,24H,11-12,15-16,18,20-21H2,1-5H3,(H,38,39,41)/t22-,24-/m1/s1
InChIKeyZXHCHINBXTUXEK-ISKFKSNPSA-N
XLogP6.62
TPSA138.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.85
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze benzyl (2R,5R)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5R)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl (2R,5R)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 152729381) is benzyl (2R,5R)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,5R)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,5R)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is C[C@@H]1CC[C@@H](Nc2ncc(C(F)(F)F)c(-c3cn(COCC[Si](C)(C)C)c4nc(-c5nnnn5C)ccc34)n2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,5R)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is ZXHCHINBXTUXEK-ISKFKSNPSA-N. The full InChI is InChI=1S/C34H41F3N10O3Si/c1-22-11-12-24(18-47(22)33(48)50-20-23-9-7-6-8-10-23)39-32-38-17-27(34(35,36)37)29(41-32)26-19-46(21-49-15-16-51(3,4)5)30-25(26)13-14-28(40-30)31-42-43-44-45(31)2/h6-10,13-14,17,19,22,24H,11-12,15-16,18,20-21H2,1-5H3,(H,38,39,41)/t22-,24-/m1/s1.
What are the key properties of benzyl (2R,5R)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
benzyl (2R,5R)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 722.85 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5R)-2-methyl-5-[[4-[6-(1-methyltetrazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 152729381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).