2-bromo-5-methylpyrrolo[2,3-b]pyrazine;tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-(7-bromo-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C126H130Br3Cl4N17O14S4 — CID 161420730

About 2-bromo-5-methylpyrrolo[2,3-b]pyrazine;tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-(7-bromo-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

2-bromo-5-methylpyrrolo[2,3-b]pyrazine;tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-(7-bromo-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 161420730) has the molecular formula C126H130Br3Cl4N17O14S4 and a molecular weight of 2616.32 g/mol. Its IUPAC name is 2-bromo-5-methylpyrrolo[2,3-b]pyrazine;tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-(7-bromo-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: 2-bromo-5-methylpyrrolo[2,3-b]pyrazine;tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-(7-bromo-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 161420730
• Molecular Formula: C126H130Br3Cl4N17O14S4
• Molecular Weight: 2616.32 g/mol
• Exact Mass: 2609.52
• IUPAC Name: 2-bromo-5-methylpyrrolo[2,3-b]pyrazine;tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-(7-bromo-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(ccn4C)n3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(n3)c(Br)cn4C)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(n3)c(C3=CCN(C(=O)OC(C)(C)C)CC3)cn4C)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(Br)sc2c1-c1ccc(Cl)cc1.Cn1ccc2nc(Br)cnc21
• InChI: InChI=1S/C39H44ClN5O5S.C29H28BrClN4O3S.C29H29ClN4O3S.C22H23BrClNO3S.C7H6BrN3/c1-10-48-36(46)32(49-38(3,4)5)29-22(2)19-27-33(30(29)24-11-13-25(40)14-12-24)51-35(43-27)28-20-41-34-31(42-28)26(21-44(34)9)23-15-17-45(18-16-23)37(47)50-39(6,7)8;1-7-37-28(36)24(38-29(3,4)5)21-15(2)12-19-25(22(21)16-8-10-17(31)11-9-16)39-27(34-19)20-13-32-26-23(33-20)18(30)14-35(26)6;1-7-36-28(35)24(37-29(3,4)5)22-16(2)14-20-25(23(22)17-8-10-18(30)11-9-17)38-27(33-20)21-15-31-26-19(32-21)12-13-34(26)6;1-6-27-20(26)18(28-22(3,4)5)16-12(2)11-15-19(29-21(23)25-15)17(16)13-7-9-14(24)10-8-13;1-11-3-2-5-7(11)9-4-6(8)10-5/h11-15,19-21,32H,10,16-18H2,1-9H3;8-14,24H,7H2,1-6H3;8-15,24H,7H2,1-6H3;7-11,18H,6H2,1-5H3;2-4H,1H3/t32-;2*24-;18-;/m0000./s1
• InChIKey: VWRURGFVQDJVDM-RYUJLHFWSA-N
• XLogP: 33.50
• TPSA: 346.06 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 24
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2616.32
LogP ≤ 5	33.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methylpyrrolo[2,3-b]pyrazine;tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-(7-bromo-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of 2-bromo-5-methylpyrrolo[2,3-b]pyrazine;tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-(7-bromo-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 161420730) is 2-bromo-5-methylpyrrolo[2,3-b]pyrazine;tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-(7-bromo-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for 2-bromo-5-methylpyrrolo[2,3-b]pyrazine;tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-(7-bromo-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for 2-bromo-5-methylpyrrolo[2,3-b]pyrazine;tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-(7-bromo-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(ccn4C)n3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(n3)c(Br)cn4C)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(n3)c(C3=CCN(C(=O)OC(C)(C)C)CC3)cn4C)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(Br)sc2c1-c1ccc(Cl)cc1.Cn1ccc2nc(Br)cnc21.

What is the InChIKey of 2-bromo-5-methylpyrrolo[2,3-b]pyrazine;tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-(7-bromo-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is VWRURGFVQDJVDM-RYUJLHFWSA-N. The full InChI is InChI=1S/C39H44ClN5O5S.C29H28BrClN4O3S.C29H29ClN4O3S.C22H23BrClNO3S.C7H6BrN3/c1-10-48-36(46)32(49-38(3,4)5)29-22(2)19-27-33(30(29)24-11-13-25(40)14-12-24)51-35(43-27)28-20-41-34-31(42-28)26(21-44(34)9)23-15-17-45(18-16-23)37(47)50-39(6,7)8;1-7-37-28(36)24(38-29(3,4)5)21-15(2)12-19-25(22(21)16-8-10-17(31)11-9-16)39-27(34-19)20-13-32-26-23(33-20)18(30)14-35(26)6;1-7-36-28(35)24(37-29(3,4)5)22-16(2)14-20-25(23(22)17-8-10-18(30)11-9-17)38-27(33-20)21-15-31-26-19(32-21)12-13-34(26)6;1-6-27-20(26)18(28-22(3,4)5)16-12(2)11-15-19(29-21(23)25-15)17(16)13-7-9-14(24)10-8-13;1-11-3-2-5-7(11)9-4-6(8)10-5/h11-15,19-21,32H,10,16-18H2,1-9H3;8-14,24H,7H2,1-6H3;8-15,24H,7H2,1-6H3;7-11,18H,6H2,1-5H3;2-4H,1H3/t32-;2*24-;18-;/m0000./s1.

What are the key properties of 2-bromo-5-methylpyrrolo[2,3-b]pyrazine;tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-(7-bromo-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

2-bromo-5-methylpyrrolo[2,3-b]pyrazine;tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-(7-bromo-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 2616.32 g/mol, XLogP of 33.50, 24 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-methylpyrrolo[2,3-b]pyrazine;tert-butyl 4-[2-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[2-(7-bromo-5-methylpyrrolo[2,3-b]pyrazin-2-yl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 161420730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).