5-bromo-7H-cyclopenta[b]pyridine;tert-butyl 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3,4-difluorophenyl)boronic acid;5-(3,4-difluorophenyl)-7H-cyclopenta[b]pyridine;2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid

C66H46BBrF8N8O6S2 — CID 159227813

About 5-bromo-7H-cyclopenta[b]pyridine;tert-butyl 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3,4-difluorophenyl)boronic acid;5-(3,4-difluorophenyl)-7H-cyclopenta[b]pyridine;2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid

5-bromo-7H-cyclopenta[b]pyridine;tert-butyl 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3,4-difluorophenyl)boronic acid;5-(3,4-difluorophenyl)-7H-cyclopenta[b]pyridine;2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 159227813) has the molecular formula C66H46BBrF8N8O6S2 and a molecular weight of 1353.98 g/mol. Its IUPAC name is 5-bromo-7H-cyclopenta[b]pyridine;tert-butyl 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3,4-difluorophenyl)boronic acid;5-(3,4-difluorophenyl)-7H-cyclopenta[b]pyridine;2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-bromo-7H-cyclopenta[b]pyridine;tert-butyl 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3,4-difluorophenyl)boronic acid;5-(3,4-difluorophenyl)-7H-cyclopenta[b]pyridine;2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 159227813
• Molecular Formula: C66H46BBrF8N8O6S2
• Molecular Weight: 1353.98 g/mol
• Exact Mass: 1352.21
• IUPAC Name: 5-bromo-7H-cyclopenta[b]pyridine;tert-butyl 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3,4-difluorophenyl)boronic acid;5-(3,4-difluorophenyl)-7H-cyclopenta[b]pyridine;2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: BrC1=CCc2ncccc21.CC(C)(C)OC(=O)c1csc(-n2cc(-c3ccc(F)c(F)c3)c3cccnc32)n1.Fc1ccc(C2=CCc3ncccc32)cc1F.O=C(O)c1csc(-n2cc(-c3ccc(F)c(F)c3)c3cccnc32)n1.OB(O)c1ccc(F)c(F)c1
• InChI: InChI=1S/C21H17F2N3O2S.C17H9F2N3O2S.C14H9F2N.C8H6BrN.C6H5BF2O2/c1-21(2,3)28-19(27)17-11-29-20(25-17)26-10-14(13-5-4-8-24-18(13)26)12-6-7-15(22)16(23)9-12;18-12-4-3-9(6-13(12)19)11-7-22(15-10(11)2-1-5-20-15)17-21-14(8-25-17)16(23)24;15-12-5-3-9(8-13(12)16)10-4-6-14-11(10)2-1-7-17-14;9-7-3-4-8-6(7)2-1-5-10-8;8-5-2-1-4(7(10)11)3-6(5)9/h4-11H,1-3H3;1-8H,(H,23,24);1-5,7-8H,6H2;1-3,5H,4H2;1-3,10-11H
• InChIKey: KSMYSJSKLWGHHT-UHFFFAOYSA-N
• XLogP: 14.87
• TPSA: 191.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.98
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7H-cyclopenta[b]pyridine;tert-butyl 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3,4-difluorophenyl)boronic acid;5-(3,4-difluorophenyl)-7H-cyclopenta[b]pyridine;2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 5-bromo-7H-cyclopenta[b]pyridine;tert-butyl 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3,4-difluorophenyl)boronic acid;5-(3,4-difluorophenyl)-7H-cyclopenta[b]pyridine;2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid (CID 159227813) is 5-bromo-7H-cyclopenta[b]pyridine;tert-butyl 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3,4-difluorophenyl)boronic acid;5-(3,4-difluorophenyl)-7H-cyclopenta[b]pyridine;2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 5-bromo-7H-cyclopenta[b]pyridine;tert-butyl 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3,4-difluorophenyl)boronic acid;5-(3,4-difluorophenyl)-7H-cyclopenta[b]pyridine;2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 5-bromo-7H-cyclopenta[b]pyridine;tert-butyl 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3,4-difluorophenyl)boronic acid;5-(3,4-difluorophenyl)-7H-cyclopenta[b]pyridine;2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid is BrC1=CCc2ncccc21.CC(C)(C)OC(=O)c1csc(-n2cc(-c3ccc(F)c(F)c3)c3cccnc32)n1.Fc1ccc(C2=CCc3ncccc32)cc1F.O=C(O)c1csc(-n2cc(-c3ccc(F)c(F)c3)c3cccnc32)n1.OB(O)c1ccc(F)c(F)c1.

What is the InChIKey of 5-bromo-7H-cyclopenta[b]pyridine;tert-butyl 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3,4-difluorophenyl)boronic acid;5-(3,4-difluorophenyl)-7H-cyclopenta[b]pyridine;2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is KSMYSJSKLWGHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2S.C17H9F2N3O2S.C14H9F2N.C8H6BrN.C6H5BF2O2/c1-21(2,3)28-19(27)17-11-29-20(25-17)26-10-14(13-5-4-8-24-18(13)26)12-6-7-15(22)16(23)9-12;18-12-4-3-9(6-13(12)19)11-7-22(15-10(11)2-1-5-20-15)17-21-14(8-25-17)16(23)24;15-12-5-3-9(8-13(12)16)10-4-6-14-11(10)2-1-7-17-14;9-7-3-4-8-6(7)2-1-5-10-8;8-5-2-1-4(7(10)11)3-6(5)9/h4-11H,1-3H3;1-8H,(H,23,24);1-5,7-8H,6H2;1-3,5H,4H2;1-3,10-11H.

What are the key properties of 5-bromo-7H-cyclopenta[b]pyridine;tert-butyl 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3,4-difluorophenyl)boronic acid;5-(3,4-difluorophenyl)-7H-cyclopenta[b]pyridine;2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?

5-bromo-7H-cyclopenta[b]pyridine;tert-butyl 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3,4-difluorophenyl)boronic acid;5-(3,4-difluorophenyl)-7H-cyclopenta[b]pyridine;2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1353.98 g/mol, XLogP of 14.87, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-7H-cyclopenta[b]pyridine;tert-butyl 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylate;(3,4-difluorophenyl)boronic acid;5-(3,4-difluorophenyl)-7H-cyclopenta[b]pyridine;2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 159227813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).