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

C94H128BBrN22O11S4Si2 — CID 167666817

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

3-bromo-1,2-thiazole;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,2-thiazol-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;3-oxo-3-[(3R)-3-[[5-(1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;N-[(3R)-piperidin-3-yl]-5-(1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 167666817) has the molecular formula C94H128BBrN22O11S4Si2 and a molecular weight of 2017.36 g/mol. Its IUPAC name is 3-bromo-1,2-thiazole;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,2-thiazol-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;3-oxo-3-[(3R)-3-[[5-(1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;N-[(3R)-piperidin-3-yl]-5-(1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: 3-bromo-1,2-thiazole;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,2-thiazol-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;3-oxo-3-[(3R)-3-[[5-(1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;N-[(3R)-piperidin-3-yl]-5-(1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
• PubChem CID: 167666817
• Molecular Formula: C94H128BBrN22O11S4Si2
• Molecular Weight: 2017.36 g/mol
• Exact Mass: 2014.78
• IUPAC Name: 3-bromo-1,2-thiazole;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,2-thiazol-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;3-oxo-3-[(3R)-3-[[5-(1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;N-[(3R)-piperidin-3-yl]-5-(1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
• SMILES: Brc1ccsn1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2c(-c3ccsn3)cnc3c2ccn3COCC[Si](C)(C)C)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2c(B3OC(C)(C)C(C)(C)O3)cnc3c2ccn3COCC[Si](C)(C)C)C1.N#CCC(=O)N1CCC[C@@H](Nc2c(-c3ccsn3)cnc3[nH]ccc23)C1.N#CCC(=O)O.c1cc2c(N[C@@H]3CCCNC3)c(-c3ccsn3)cnc2[nH]1
• InChI: InChI=1S/C29H49BN4O5Si.C26H39N5O3SSi.C18H18N6OS.C15H17N5S.C3H2BrNS.C3H3NO2/c1-27(2,3)37-26(35)33-14-11-12-21(19-33)32-24-22-13-15-34(20-36-16-17-40(8,9)10)25(22)31-18-23(24)30-38-28(4,5)29(6,7)39-30;1-26(2,3)34-25(32)30-11-7-8-19(17-30)28-23-20-9-12-31(18-33-13-15-36(4,5)6)24(20)27-16-21(23)22-10-14-35-29-22;19-6-3-16(25)24-8-1-2-12(11-24)22-17-13-4-7-20-18(13)21-10-14(17)15-5-9-26-23-15;1-2-10(8-16-5-1)19-14-11-3-6-17-15(11)18-9-12(14)13-4-7-21-20-13;4-3-1-2-6-5-3;4-2-1-3(5)6/h13,15,18,21H,11-12,14,16-17,19-20H2,1-10H3,(H,31,32);9-10,12,14,16,19H,7-8,11,13,15,17-18H2,1-6H3,(H,27,28);4-5,7,9-10,12H,1-3,8,11H2,(H2,20,21,22);3-4,6-7,9-10,16H,1-2,5,8H2,(H2,17,18,19);1-2H;1H2,(H,5,6)/t21-;19-;12-;10-;;/m1111../s1
• InChIKey: STLRSSZXMWNGSC-XEJMNHMYSA-N
• XLogP: 19.49
• TPSA: 405.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2017.36
LogP ≤ 5	19.49
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 3-bromo-1,2-thiazole;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,2-thiazol-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;3-oxo-3-[(3R)-3-[[5-(1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;N-[(3R)-piperidin-3-yl]-5-(1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?

The IUPAC name of 3-bromo-1,2-thiazole;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,2-thiazol-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;3-oxo-3-[(3R)-3-[[5-(1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;N-[(3R)-piperidin-3-yl]-5-(1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 167666817) is 3-bromo-1,2-thiazole;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,2-thiazol-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;3-oxo-3-[(3R)-3-[[5-(1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;N-[(3R)-piperidin-3-yl]-5-(1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine.

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

The canonical SMILES for 3-bromo-1,2-thiazole;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,2-thiazol-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;3-oxo-3-[(3R)-3-[[5-(1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;N-[(3R)-piperidin-3-yl]-5-(1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine is Brc1ccsn1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2c(-c3ccsn3)cnc3c2ccn3COCC[Si](C)(C)C)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2c(B3OC(C)(C)C(C)(C)O3)cnc3c2ccn3COCC[Si](C)(C)C)C1.N#CCC(=O)N1CCC[C@@H](Nc2c(-c3ccsn3)cnc3[nH]ccc23)C1.N#CCC(=O)O.c1cc2c(N[C@@H]3CCCNC3)c(-c3ccsn3)cnc2[nH]1.

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

The InChIKey is STLRSSZXMWNGSC-XEJMNHMYSA-N. The full InChI is InChI=1S/C29H49BN4O5Si.C26H39N5O3SSi.C18H18N6OS.C15H17N5S.C3H2BrNS.C3H3NO2/c1-27(2,3)37-26(35)33-14-11-12-21(19-33)32-24-22-13-15-34(20-36-16-17-40(8,9)10)25(22)31-18-23(24)30-38-28(4,5)29(6,7)39-30;1-26(2,3)34-25(32)30-11-7-8-19(17-30)28-23-20-9-12-31(18-33-13-15-36(4,5)6)24(20)27-16-21(23)22-10-14-35-29-22;19-6-3-16(25)24-8-1-2-12(11-24)22-17-13-4-7-20-18(13)21-10-14(17)15-5-9-26-23-15;1-2-10(8-16-5-1)19-14-11-3-6-17-15(11)18-9-12(14)13-4-7-21-20-13;4-3-1-2-6-5-3;4-2-1-3(5)6/h13,15,18,21H,11-12,14,16-17,19-20H2,1-10H3,(H,31,32);9-10,12,14,16,19H,7-8,11,13,15,17-18H2,1-6H3,(H,27,28);4-5,7,9-10,12H,1-3,8,11H2,(H2,20,21,22);3-4,6-7,9-10,16H,1-2,5,8H2,(H2,17,18,19);1-2H;1H2,(H,5,6)/t21-;19-;12-;10-;;/m1111../s1.

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

3-bromo-1,2-thiazole;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,2-thiazol-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;3-oxo-3-[(3R)-3-[[5-(1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;N-[(3R)-piperidin-3-yl]-5-(1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 2017.36 g/mol, XLogP of 19.49, 24 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1,2-thiazole;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,2-thiazol-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;3-oxo-3-[(3R)-3-[[5-(1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile;N-[(3R)-piperidin-3-yl]-5-(1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 167666817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).