4-bromo-1-chloro-6,7-dihydrocyclopenta[c]pyridin-5-one;tert-butyl 1-(6-aminopyrazin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 4-chloro-7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C100H123BBrCl2N23O15 — CID 157348591

About 4-bromo-1-chloro-6,7-dihydrocyclopenta[c]pyridin-5-one;tert-butyl 1-(6-aminopyrazin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 4-chloro-7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

4-bromo-1-chloro-6,7-dihydrocyclopenta[c]pyridin-5-one;tert-butyl 1-(6-aminopyrazin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 4-chloro-7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 157348591) has the molecular formula C100H123BBrCl2N23O15 and a molecular weight of 2048.85 g/mol. Its IUPAC name is 4-bromo-1-chloro-6,7-dihydrocyclopenta[c]pyridin-5-one;tert-butyl 1-(6-aminopyrazin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 4-chloro-7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

• Compound Name: 4-bromo-1-chloro-6,7-dihydrocyclopenta[c]pyridin-5-one;tert-butyl 1-(6-aminopyrazin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 4-chloro-7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• PubChem CID: 157348591
• Molecular Formula: C100H123BBrCl2N23O15
• Molecular Weight: 2048.85 g/mol
• Exact Mass: 2045.82
• IUPAC Name: 4-bromo-1-chloro-6,7-dihydrocyclopenta[c]pyridin-5-one;tert-butyl 1-(6-aminopyrazin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 4-chloro-7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• SMILES: CC(C)(C)OC(=O)N1CC2CCN(c3cncc(N)n3)C2C1.CC(C)(C)OC(=O)N1CC2CCN(c3cncc(Nc4cnc(Cl)c5c4C(=O)N(C(=O)OC(C)(C)C)C5)n3)C2C1.Cn1ccc2c(-c3ncc(Nc4cncc(N5CCC6CN(C(=O)OC(C)(C)C)CC65)n4)c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21.Cn1ccc2c(B3OC(C)(C)C(C)(C)O3)cccc21.O=C1CCc2c(Cl)ncc(Br)c21
• InChI: InChI=1S/C35H41N9O5.C27H34ClN7O5.C15H20BNO2.C15H23N5O2.C8H5BrClNO/c1-34(2,3)48-32(46)42-17-20-9-13-43(25(20)19-42)27-16-36-15-26(40-27)39-24-14-38-29(21-8-11-37-30-22(21)10-12-41(30)7)23-18-44(31(45)28(23)24)33(47)49-35(4,5)6;1-26(2,3)39-24(37)33-12-15-7-8-34(18(15)14-33)20-11-29-10-19(32-20)31-17-9-30-22(28)16-13-35(23(36)21(16)17)25(38)40-27(4,5)6;1-14(2)15(3,4)19-16(18-14)12-7-6-8-13-11(12)9-10-17(13)5;1-15(2,3)22-14(21)19-8-10-4-5-20(11(10)9-19)13-7-17-6-12(16)18-13;9-5-3-11-8(10)4-1-2-6(12)7(4)5/h8,10-12,14-16,20,25H,9,13,17-19H2,1-7H3,(H,39,40);9-11,15,18H,7-8,12-14H2,1-6H3,(H,31,32);6-10H,1-5H3;6-7,10-11H,4-5,8-9H2,1-3H3,(H2,16,18);3H,1-2H2
• InChIKey: BHGNWXHBTMZOQG-UHFFFAOYSA-N
• XLogP: 16.72
• TPSA: 415.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 9
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2048.85
LogP ≤ 5	16.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-chloro-6,7-dihydrocyclopenta[c]pyridin-5-one;tert-butyl 1-(6-aminopyrazin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 4-chloro-7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The IUPAC name of 4-bromo-1-chloro-6,7-dihydrocyclopenta[c]pyridin-5-one;tert-butyl 1-(6-aminopyrazin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 4-chloro-7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 157348591) is 4-bromo-1-chloro-6,7-dihydrocyclopenta[c]pyridin-5-one;tert-butyl 1-(6-aminopyrazin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 4-chloro-7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

What is the SMILES notation for 4-bromo-1-chloro-6,7-dihydrocyclopenta[c]pyridin-5-one;tert-butyl 1-(6-aminopyrazin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 4-chloro-7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The canonical SMILES for 4-bromo-1-chloro-6,7-dihydrocyclopenta[c]pyridin-5-one;tert-butyl 1-(6-aminopyrazin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 4-chloro-7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is CC(C)(C)OC(=O)N1CC2CCN(c3cncc(N)n3)C2C1.CC(C)(C)OC(=O)N1CC2CCN(c3cncc(Nc4cnc(Cl)c5c4C(=O)N(C(=O)OC(C)(C)C)C5)n3)C2C1.Cn1ccc2c(-c3ncc(Nc4cncc(N5CCC6CN(C(=O)OC(C)(C)C)CC65)n4)c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21.Cn1ccc2c(B3OC(C)(C)C(C)(C)O3)cccc21.O=C1CCc2c(Cl)ncc(Br)c21.

What is the InChIKey of 4-bromo-1-chloro-6,7-dihydrocyclopenta[c]pyridin-5-one;tert-butyl 1-(6-aminopyrazin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 4-chloro-7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The InChIKey is BHGNWXHBTMZOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N9O5.C27H34ClN7O5.C15H20BNO2.C15H23N5O2.C8H5BrClNO/c1-34(2,3)48-32(46)42-17-20-9-13-43(25(20)19-42)27-16-36-15-26(40-27)39-24-14-38-29(21-8-11-37-30-22(21)10-12-41(30)7)23-18-44(31(45)28(23)24)33(47)49-35(4,5)6;1-26(2,3)39-24(37)33-12-15-7-8-34(18(15)14-33)20-11-29-10-19(32-20)31-17-9-30-22(28)16-13-35(23(36)21(16)17)25(38)40-27(4,5)6;1-14(2)15(3,4)19-16(18-14)12-7-6-8-13-11(12)9-10-17(13)5;1-15(2,3)22-14(21)19-8-10-4-5-20(11(10)9-19)13-7-17-6-12(16)18-13;9-5-3-11-8(10)4-1-2-6(12)7(4)5/h8,10-12,14-16,20,25H,9,13,17-19H2,1-7H3,(H,39,40);9-11,15,18H,7-8,12-14H2,1-6H3,(H,31,32);6-10H,1-5H3;6-7,10-11H,4-5,8-9H2,1-3H3,(H2,16,18);3H,1-2H2.

What are the key properties of 4-bromo-1-chloro-6,7-dihydrocyclopenta[c]pyridin-5-one;tert-butyl 1-(6-aminopyrazin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 4-chloro-7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

4-bromo-1-chloro-6,7-dihydrocyclopenta[c]pyridin-5-one;tert-butyl 1-(6-aminopyrazin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 4-chloro-7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 2048.85 g/mol, XLogP of 16.72, 9 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-chloro-6,7-dihydrocyclopenta[c]pyridin-5-one;tert-butyl 1-(6-aminopyrazin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 4-chloro-7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pyrazin-2-yl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 157348591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).