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

C35H41F3N8O3SSi — CID 162491500

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

benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 162491500) has the molecular formula C35H41F3N8O3SSi and a molecular weight of 738.91 g/mol. Its IUPAC name is benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 162491500
• Molecular Formula: C35H41F3N8O3SSi
• Molecular Weight: 738.91 g/mol
• Exact Mass: 738.27
• IUPAC Name: benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1nsc(-c2ccc3c(-c4nc(N[C@H]5CC[C@H](C)N(C(=O)OCc6ccccc6)C5)ncc4C(F)(F)F)cn(COCC[Si](C)(C)C)c3n2)n1
• InChI: InChI=1S/C35H41F3N8O3SSi/c1-22-11-12-25(18-46(22)34(47)49-20-24-9-7-6-8-10-24)41-33-39-17-28(35(36,37)38)30(43-33)27-19-45(21-48-15-16-51(3,4)5)31-26(27)13-14-29(42-31)32-40-23(2)44-50-32/h6-10,13-14,17,19,22,25H,11-12,15-16,18,20-21H2,1-5H3,(H,39,41,43)/t22-,25-/m0/s1
• InChIKey: MGPRYABYDDIHRE-DHLKQENFSA-N
• XLogP: 8.25
• TPSA: 120.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.91
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2,4-thiadiazol-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 (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 162491500) is benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2,4-thiadiazol-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 (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2,4-thiadiazol-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 (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1nsc(-c2ccc3c(-c4nc(N[C@H]5CC[C@H](C)N(C(=O)OCc6ccccc6)C5)ncc4C(F)(F)F)cn(COCC[Si](C)(C)C)c3n2)n1.

What is the InChIKey of benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is MGPRYABYDDIHRE-DHLKQENFSA-N. The full InChI is InChI=1S/C35H41F3N8O3SSi/c1-22-11-12-25(18-46(22)34(47)49-20-24-9-7-6-8-10-24)41-33-39-17-28(35(36,37)38)30(43-33)27-19-45(21-48-15-16-51(3,4)5)31-26(27)13-14-29(42-31)32-40-23(2)44-50-32/h6-10,13-14,17,19,22,25H,11-12,15-16,18,20-21H2,1-5H3,(H,39,41,43)/t22-,25-/m0/s1.

What are the key properties of benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2,4-thiadiazol-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 738.91 g/mol, XLogP of 8.25, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2,4-thiadiazol-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 162491500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).