tert-butyl (3R)-3-[[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;5-(2-methyl-1,3-thiazol-5-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C98H136BBrN22O11S4Si2 — CID 161108402

About tert-butyl (3R)-3-[[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;5-(2-methyl-1,3-thiazol-5-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

tert-butyl (3R)-3-[[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;5-(2-methyl-1,3-thiazol-5-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 161108402) has the molecular formula C98H136BBrN22O11S4Si2 and a molecular weight of 2073.46 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;5-(2-methyl-1,3-thiazol-5-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;5-(2-methyl-1,3-thiazol-5-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 161108402
• Molecular Formula: C98H136BBrN22O11S4Si2
• Molecular Weight: 2073.46 g/mol
• Exact Mass: 2070.85
• IUPAC Name: tert-butyl (3R)-3-[[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;5-(2-methyl-1,3-thiazol-5-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](Nc2c(Br)cnc3c2ccn3COCC[Si](C)(C)C)C1.Cc1ncc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)s1.Cc1ncc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCNC2)s1.Cc1ncc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)s1.Cc1ncc(B2OC(C)(C)C(C)(C)O2)s1.N#CCC(=O)O
• InChI: InChI=1S/C27H41N5O3SSi.C23H37BrN4O3Si.C19H20N6OS.C16H19N5S.C10H16BNO2S.C3H3NO2/c1-19-28-16-23(36-19)22-15-29-25-21(10-12-32(25)18-34-13-14-37(5,6)7)24(22)30-20-9-8-11-31(17-20)26(33)35-27(2,3)4;1-23(2,3)31-22(29)27-10-7-8-17(15-27)26-20-18-9-11-28(21(18)25-14-19(20)24)16-30-12-13-32(4,5)6;1-12-22-10-16(27-12)15-9-23-19-14(5-7-21-19)18(15)24-13-3-2-8-25(11-13)17(26)4-6-20;1-10-19-9-14(22-10)13-8-20-16-12(4-6-18-16)15(13)21-11-3-2-5-17-7-11;1-7-12-6-8(15-7)11-13-9(2,3)10(4,5)14-11;4-2-1-3(5)6/h10,12,15-16,20H,8-9,11,13-14,17-18H2,1-7H3,(H,29,30);9,11,14,17H,7-8,10,12-13,15-16H2,1-6H3,(H,25,26);5,7,9-10,13H,2-4,8,11H2,1H3,(H2,21,23,24);4,6,8-9,11,17H,2-3,5,7H2,1H3,(H2,18,20,21);6H,1-5H3;1H2,(H,5,6)/t20-;17-;13-;11-;;/m1111../s1
• InChIKey: UJJHXJBSHQRJAW-HNENBFGISA-N
• XLogP: 20.72
• TPSA: 405.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2073.46
LogP ≤ 5	20.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

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 tert-butyl (3R)-3-[[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;5-(2-methyl-1,3-thiazol-5-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of tert-butyl (3R)-3-[[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;5-(2-methyl-1,3-thiazol-5-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 161108402) is tert-butyl (3R)-3-[[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;5-(2-methyl-1,3-thiazol-5-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for tert-butyl (3R)-3-[[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;5-(2-methyl-1,3-thiazol-5-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for tert-butyl (3R)-3-[[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;5-(2-methyl-1,3-thiazol-5-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2c(Br)cnc3c2ccn3COCC[Si](C)(C)C)C1.Cc1ncc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)s1.Cc1ncc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCNC2)s1.Cc1ncc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)s1.Cc1ncc(B2OC(C)(C)C(C)(C)O2)s1.N#CCC(=O)O.

What is the InChIKey of tert-butyl (3R)-3-[[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;5-(2-methyl-1,3-thiazol-5-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is UJJHXJBSHQRJAW-HNENBFGISA-N. The full InChI is InChI=1S/C27H41N5O3SSi.C23H37BrN4O3Si.C19H20N6OS.C16H19N5S.C10H16BNO2S.C3H3NO2/c1-19-28-16-23(36-19)22-15-29-25-21(10-12-32(25)18-34-13-14-37(5,6)7)24(22)30-20-9-8-11-31(17-20)26(33)35-27(2,3)4;1-23(2,3)31-22(29)27-10-7-8-17(15-27)26-20-18-9-11-28(21(18)25-14-19(20)24)16-30-12-13-32(4,5)6;1-12-22-10-16(27-12)15-9-23-19-14(5-7-21-19)18(15)24-13-3-2-8-25(11-13)17(26)4-6-20;1-10-19-9-14(22-10)13-8-20-16-12(4-6-18-16)15(13)21-11-3-2-5-17-7-11;1-7-12-6-8(15-7)11-13-9(2,3)10(4,5)14-11;4-2-1-3(5)6/h10,12,15-16,20H,8-9,11,13-14,17-18H2,1-7H3,(H,29,30);9,11,14,17H,7-8,10,12-13,15-16H2,1-6H3,(H,25,26);5,7,9-10,13H,2-4,8,11H2,1H3,(H2,21,23,24);4,6,8-9,11,17H,2-3,5,7H2,1H3,(H2,18,20,21);6H,1-5H3;1H2,(H,5,6)/t20-;17-;13-;11-;;/m1111../s1.

What are the key properties of tert-butyl (3R)-3-[[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;5-(2-methyl-1,3-thiazol-5-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

tert-butyl (3R)-3-[[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;5-(2-methyl-1,3-thiazol-5-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 2073.46 g/mol, XLogP of 20.72, 24 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;5-(2-methyl-1,3-thiazol-5-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 161108402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).