4-bromo-9H-indeno[2,1-b]pyridine;4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-2-piperazin-1-yl-1,3-thiazole;tert-butyl 4-[4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde

C76H84BBr4F3N12O7S3 — CID 157172320

About 4-bromo-9H-indeno[2,1-b]pyridine;4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-2-piperazin-1-yl-1,3-thiazole;tert-butyl 4-[4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde

4-bromo-9H-indeno[2,1-b]pyridine;4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-2-piperazin-1-yl-1,3-thiazole;tert-butyl 4-[4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 157172320) has the molecular formula C76H84BBr4F3N12O7S3 and a molecular weight of 1761.21 g/mol. Its IUPAC name is 4-bromo-9H-indeno[2,1-b]pyridine;4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-2-piperazin-1-yl-1,3-thiazole;tert-butyl 4-[4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 4-bromo-9H-indeno[2,1-b]pyridine;4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-2-piperazin-1-yl-1,3-thiazole;tert-butyl 4-[4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157172320
• Molecular Formula: C76H84BBr4F3N12O7S3
• Molecular Weight: 1761.21 g/mol
• Exact Mass: 1756.25
• IUPAC Name: 4-bromo-9H-indeno[2,1-b]pyridine;4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-2-piperazin-1-yl-1,3-thiazole;tert-butyl 4-[4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde
• SMILES: Brc1ccnc2c1-c1ccccc1C2.Brc1nc(N2CCNCC2)sc1-c1ccnc2c1-c1ccccc1C2.C.CC(C)(C)OC(=O)N1CCN(c2nc(Br)c(-c3ccnc4c3-c3ccccc3C4)s2)CC1.CC(C)(C)OC(=O)N1CCN(c2nc(Br)c(B3OC(C)(C)C(C)(C)O3)s2)CC1.O=CC(F)(F)F
• InChI: InChI=1S/C24H25BrN4O2S.C19H17BrN4S.C18H29BBrN3O4S.C12H8BrN.C2HF3O.CH4/c1-24(2,3)31-23(30)29-12-10-28(11-13-29)22-27-21(25)20(32-22)17-8-9-26-18-14-15-6-4-5-7-16(15)19(17)18;20-18-17(25-19(23-18)24-9-7-21-8-10-24)14-5-6-22-15-11-12-3-1-2-4-13(12)16(14)15;1-16(2,3)25-15(24)23-10-8-22(9-11-23)14-21-13(20)12(28-14)19-26-17(4,5)18(6,7)27-19;13-10-5-6-14-11-7-8-3-1-2-4-9(8)12(10)11;3-2(4,5)1-6;/h4-9H,10-14H2,1-3H3;1-6,21H,7-11H2;8-11H2,1-7H3;1-6H,7H2;1H;1H4
• InChIKey: ANPPOANLGHUZTL-UHFFFAOYSA-N
• XLogP: 17.61
• TPSA: 193.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 6
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1761.21
LogP ≤ 5	17.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-9H-indeno[2,1-b]pyridine;4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-2-piperazin-1-yl-1,3-thiazole;tert-butyl 4-[4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 4-bromo-9H-indeno[2,1-b]pyridine;4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-2-piperazin-1-yl-1,3-thiazole;tert-butyl 4-[4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde (CID 157172320) is 4-bromo-9H-indeno[2,1-b]pyridine;4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-2-piperazin-1-yl-1,3-thiazole;tert-butyl 4-[4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 4-bromo-9H-indeno[2,1-b]pyridine;4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-2-piperazin-1-yl-1,3-thiazole;tert-butyl 4-[4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 4-bromo-9H-indeno[2,1-b]pyridine;4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-2-piperazin-1-yl-1,3-thiazole;tert-butyl 4-[4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde is Brc1ccnc2c1-c1ccccc1C2.Brc1nc(N2CCNCC2)sc1-c1ccnc2c1-c1ccccc1C2.C.CC(C)(C)OC(=O)N1CCN(c2nc(Br)c(-c3ccnc4c3-c3ccccc3C4)s2)CC1.CC(C)(C)OC(=O)N1CCN(c2nc(Br)c(B3OC(C)(C)C(C)(C)O3)s2)CC1.O=CC(F)(F)F.

What is the InChIKey of 4-bromo-9H-indeno[2,1-b]pyridine;4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-2-piperazin-1-yl-1,3-thiazole;tert-butyl 4-[4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is ANPPOANLGHUZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O2S.C19H17BrN4S.C18H29BBrN3O4S.C12H8BrN.C2HF3O.CH4/c1-24(2,3)31-23(30)29-12-10-28(11-13-29)22-27-21(25)20(32-22)17-8-9-26-18-14-15-6-4-5-7-16(15)19(17)18;20-18-17(25-19(23-18)24-9-7-21-8-10-24)14-5-6-22-15-11-12-3-1-2-4-13(12)16(14)15;1-16(2,3)25-15(24)23-10-8-22(9-11-23)14-21-13(20)12(28-14)19-26-17(4,5)18(6,7)27-19;13-10-5-6-14-11-7-8-3-1-2-4-9(8)12(10)11;3-2(4,5)1-6;/h4-9H,10-14H2,1-3H3;1-6,21H,7-11H2;8-11H2,1-7H3;1-6H,7H2;1H;1H4.

What are the key properties of 4-bromo-9H-indeno[2,1-b]pyridine;4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-2-piperazin-1-yl-1,3-thiazole;tert-butyl 4-[4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde?

4-bromo-9H-indeno[2,1-b]pyridine;4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-2-piperazin-1-yl-1,3-thiazole;tert-butyl 4-[4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1761.21 g/mol, XLogP of 17.61, 6 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-9H-indeno[2,1-b]pyridine;4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-2-piperazin-1-yl-1,3-thiazole;tert-butyl 4-[4-bromo-5-(9H-indeno[2,1-b]pyridin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157172320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).