bis(2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine);ethyl 5-bromo-2-(2,6-difluorophenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate

C84H68BBrF8N14O6 — CID 160807533

About bis(2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine);ethyl 5-bromo-2-(2,6-difluorophenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate

bis(2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine);ethyl 5-bromo-2-(2,6-difluorophenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 160807533) has the molecular formula C84H68BBrF8N14O6 and a molecular weight of 1612.26 g/mol. Its IUPAC name is bis(2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine);ethyl 5-bromo-2-(2,6-difluorophenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: bis(2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine);ethyl 5-bromo-2-(2,6-difluorophenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 160807533
• Molecular Formula: C84H68BBrF8N14O6
• Molecular Weight: 1612.26 g/mol
• Exact Mass: 1610.46
• IUPAC Name: bis(2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine);ethyl 5-bromo-2-(2,6-difluorophenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: CCOC(=O)n1c(-c2c(F)cccc2F)cc2cc(B3OC(C)(C)C(C)(C)O3)cnc21.CCOC(=O)n1c(-c2c(F)cccc2F)cc2cc(Br)cnc21.CCn1nc(-c2cccnc2)cc1-c1cnc2[nH]c(-c3c(F)cccc3F)cc2c1.CCn1nc(-c2cccnc2)cc1-c1cnc2[nH]c(-c3c(F)cccc3F)cc2c1
• InChI: InChI=1S/2C23H17F2N5.C22H23BF2N2O4.C16H11BrF2N2O2/c2*1-2-30-21(11-19(29-30)14-5-4-8-26-12-14)16-9-15-10-20(28-23(15)27-13-16)22-17(24)6-3-7-18(22)25;1-6-29-20(28)27-17(18-15(24)8-7-9-16(18)25)11-13-10-14(12-26-19(13)27)23-30-21(2,3)22(4,5)31-23;1-2-23-16(22)21-13(14-11(18)4-3-5-12(14)19)7-9-6-10(17)8-20-15(9)21/h2*3-13H,2H2,1H3,(H,27,28);7-12H,6H2,1-5H3;3-8H,2H2,1H3
• InChIKey: SDWPTCRBMXFBDT-UHFFFAOYSA-N
• XLogP: 19.94
• TPSA: 225.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1612.26
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine);ethyl 5-bromo-2-(2,6-difluorophenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of bis(2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine);ethyl 5-bromo-2-(2,6-difluorophenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate (CID 160807533) is bis(2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine);ethyl 5-bromo-2-(2,6-difluorophenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for bis(2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine);ethyl 5-bromo-2-(2,6-difluorophenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for bis(2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine);ethyl 5-bromo-2-(2,6-difluorophenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate is CCOC(=O)n1c(-c2c(F)cccc2F)cc2cc(B3OC(C)(C)C(C)(C)O3)cnc21.CCOC(=O)n1c(-c2c(F)cccc2F)cc2cc(Br)cnc21.CCn1nc(-c2cccnc2)cc1-c1cnc2[nH]c(-c3c(F)cccc3F)cc2c1.CCn1nc(-c2cccnc2)cc1-c1cnc2[nH]c(-c3c(F)cccc3F)cc2c1.

What is the InChIKey of bis(2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine);ethyl 5-bromo-2-(2,6-difluorophenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is SDWPTCRBMXFBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H17F2N5.C22H23BF2N2O4.C16H11BrF2N2O2/c2*1-2-30-21(11-19(29-30)14-5-4-8-26-12-14)16-9-15-10-20(28-23(15)27-13-16)22-17(24)6-3-7-18(22)25;1-6-29-20(28)27-17(18-15(24)8-7-9-16(18)25)11-13-10-14(12-26-19(13)27)23-30-21(2,3)22(4,5)31-23;1-2-23-16(22)21-13(14-11(18)4-3-5-12(14)19)7-9-6-10(17)8-20-15(9)21/h2*3-13H,2H2,1H3,(H,27,28);7-12H,6H2,1-5H3;3-8H,2H2,1H3.

What are the key properties of bis(2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine);ethyl 5-bromo-2-(2,6-difluorophenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

bis(2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine);ethyl 5-bromo-2-(2,6-difluorophenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 1612.26 g/mol, XLogP of 19.94, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine);ethyl 5-bromo-2-(2,6-difluorophenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 2-(2,6-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 160807533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).