benzyl (2S,5S)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-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;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

C69H86F6N20O8SSi2 — CID 163928010

About benzyl (2S,5S)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-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;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

benzyl (2S,5S)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-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;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (PubChem CID 163928010) has the molecular formula C69H86F6N20O8SSi2 and a molecular weight of 1525.81 g/mol. Its IUPAC name is benzyl (2S,5S)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-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;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.

Molecular Properties

• Compound Name: benzyl (2S,5S)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-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;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
• PubChem CID: 163928010
• Molecular Formula: C69H86F6N20O8SSi2
• Molecular Weight: 1525.81 g/mol
• Exact Mass: 1524.61
• IUPAC Name: benzyl (2S,5S)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-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;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
• SMILES: C[C@H]1CC[C@H](N)CN1C(=O)OCc1ccccc1.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.Cn1nnnc1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2n1
• InChI: InChI=1S/C34H41F3N10O3Si.C21H25F3N8O3SSi.C14H20N2O2/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;1-31-19(28-29-30-31)16-7-6-13-14(11-32(18(13)26-16)12-35-8-9-37(3,4)5)17-15(21(22,23)24)10-25-20(27-17)36(2,33)34;1-11-7-8-13(15)9-16(11)14(17)18-10-12-5-3-2-4-6-12/h6-10,13-14,17,19,22,24H,11-12,15-16,18,20-21H2,1-5H3,(H,38,39,41);6-7,10-11H,8-9,12H2,1-5H3;2-6,11,13H,7-10,15H2,1H3/t22-,24-;;11-,13-/m0.0/s1
• InChIKey: RGELPAVOFRANBR-LRKZTDOYSA-N
• XLogP: 12.17
• TPSA: 324.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1525.81
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

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)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-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;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The IUPAC name of benzyl (2S,5S)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-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;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (CID 163928010) is benzyl (2S,5S)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-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;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.

What is the SMILES notation for benzyl (2S,5S)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-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;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The canonical SMILES for benzyl (2S,5S)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-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;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is C[C@H]1CC[C@H](N)CN1C(=O)OCc1ccccc1.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.Cn1nnnc1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2n1.

What is the InChIKey of benzyl (2S,5S)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-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;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The InChIKey is RGELPAVOFRANBR-LRKZTDOYSA-N. The full InChI is InChI=1S/C34H41F3N10O3Si.C21H25F3N8O3SSi.C14H20N2O2/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;1-31-19(28-29-30-31)16-7-6-13-14(11-32(18(13)26-16)12-35-8-9-37(3,4)5)17-15(21(22,23)24)10-25-20(27-17)36(2,33)34;1-11-7-8-13(15)9-16(11)14(17)18-10-12-5-3-2-4-6-12/h6-10,13-14,17,19,22,24H,11-12,15-16,18,20-21H2,1-5H3,(H,38,39,41);6-7,10-11H,8-9,12H2,1-5H3;2-6,11,13H,7-10,15H2,1H3/t22-,24-;;11-,13-/m0.0/s1.

What are the key properties of benzyl (2S,5S)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-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;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

benzyl (2S,5S)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-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;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane has a molecular weight of 1525.81 g/mol, XLogP of 12.17, 21 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5S)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2S,5S)-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;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is sourced from PubChem (CID 163928010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).