3-bromo-5H-cyclopenta[b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine

C80H83BBr4F14IN13O2 — CID 159797718

About 3-bromo-5H-cyclopenta[b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine

3-bromo-5H-cyclopenta[b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine (PubChem CID 159797718) has the molecular formula C80H83BBr4F14IN13O2 and a molecular weight of 1981.94 g/mol. Its IUPAC name is 3-bromo-5H-cyclopenta[b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine.

Molecular Properties

• Compound Name: 3-bromo-5H-cyclopenta[b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
• PubChem CID: 159797718
• Molecular Formula: C80H83BBr4F14IN13O2
• Molecular Weight: 1981.94 g/mol
• Exact Mass: 1977.24
• IUPAC Name: 3-bromo-5H-cyclopenta[b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
• SMILES: Brc1cnc2c(c1)CC=C2.CC1(C)OB(c2cnc3c(-c4cnn(CC(F)(F)F)c4)cn(CC4CCC(F)(F)CC4)c3c2)OC1(C)C.FC(F)(F)Cn1cc(-c2cn(CC3CCC(F)(F)CC3)c3cc(Br)cnc23)cn1.FC1(F)CCC(Cn2cc(I)c3ncc(Br)cc32)CC1.FC1(F)CCC(Cn2ccc3ncc(Br)cc32)CC1
• InChI: InChI=1S/C25H30BF5N4O2.C19H18BrF5N4.C14H14BrF2IN2.C14H15BrF2N2.C8H6BrN/c1-22(2)23(3,4)37-26(36-22)18-9-20-21(32-11-18)19(17-10-33-35(13-17)15-25(29,30)31)14-34(20)12-16-5-7-24(27,28)8-6-16;20-14-5-16-17(26-7-14)15(13-6-27-29(9-13)11-19(23,24)25)10-28(16)8-12-1-3-18(21,22)4-2-12;15-10-5-12-13(19-6-10)11(18)8-20(12)7-9-1-3-14(16,17)4-2-9;15-11-7-13-12(18-8-11)3-6-19(13)9-10-1-4-14(16,17)5-2-10;9-7-4-6-2-1-3-8(6)10-5-7/h9-11,13-14,16H,5-8,12,15H2,1-4H3;5-7,9-10,12H,1-4,8,11H2;5-6,8-9H,1-4,7H2;3,6-8,10H,1-2,4-5,9H2;1,3-5H,2H2
• InChIKey: NJJPVDGERSVRAT-UHFFFAOYSA-N
• XLogP: 23.90
• TPSA: 138.27 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1981.94
LogP ≤ 5	23.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5H-cyclopenta[b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?

The IUPAC name of 3-bromo-5H-cyclopenta[b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine (CID 159797718) is 3-bromo-5H-cyclopenta[b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine.

What is the SMILES notation for 3-bromo-5H-cyclopenta[b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?

The canonical SMILES for 3-bromo-5H-cyclopenta[b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine is Brc1cnc2c(c1)CC=C2.CC1(C)OB(c2cnc3c(-c4cnn(CC(F)(F)F)c4)cn(CC4CCC(F)(F)CC4)c3c2)OC1(C)C.FC(F)(F)Cn1cc(-c2cn(CC3CCC(F)(F)CC3)c3cc(Br)cnc23)cn1.FC1(F)CCC(Cn2cc(I)c3ncc(Br)cc32)CC1.FC1(F)CCC(Cn2ccc3ncc(Br)cc32)CC1.

What is the InChIKey of 3-bromo-5H-cyclopenta[b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?

The InChIKey is NJJPVDGERSVRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BF5N4O2.C19H18BrF5N4.C14H14BrF2IN2.C14H15BrF2N2.C8H6BrN/c1-22(2)23(3,4)37-26(36-22)18-9-20-21(32-11-18)19(17-10-33-35(13-17)15-25(29,30)31)14-34(20)12-16-5-7-24(27,28)8-6-16;20-14-5-16-17(26-7-14)15(13-6-27-29(9-13)11-19(23,24)25)10-28(16)8-12-1-3-18(21,22)4-2-12;15-10-5-12-13(19-6-10)11(18)8-20(12)7-9-1-3-14(16,17)4-2-9;15-11-7-13-12(18-8-11)3-6-19(13)9-10-1-4-14(16,17)5-2-10;9-7-4-6-2-1-3-8(6)10-5-7/h9-11,13-14,16H,5-8,12,15H2,1-4H3;5-7,9-10,12H,1-4,8,11H2;5-6,8-9H,1-4,7H2;3,6-8,10H,1-2,4-5,9H2;1,3-5H,2H2.

What are the key properties of 3-bromo-5H-cyclopenta[b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?

3-bromo-5H-cyclopenta[b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine has a molecular weight of 1981.94 g/mol, XLogP of 23.90, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5H-cyclopenta[b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 159797718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).