6-bromo-1,3-dimethylpyrrolo[2,3-b]pyridine;(2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C79H75BrCl2N10O6S2 — CID 158793825

About 6-bromo-1,3-dimethylpyrrolo[2,3-b]pyridine;(2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

6-bromo-1,3-dimethylpyrrolo[2,3-b]pyridine;(2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 158793825) has the molecular formula C79H75BrCl2N10O6S2 and a molecular weight of 1475.48 g/mol. Its IUPAC name is 6-bromo-1,3-dimethylpyrrolo[2,3-b]pyridine;(2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: 6-bromo-1,3-dimethylpyrrolo[2,3-b]pyridine;(2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 158793825
• Molecular Formula: C79H75BrCl2N10O6S2
• Molecular Weight: 1475.48 g/mol
• Exact Mass: 1472.39
• IUPAC Name: 6-bromo-1,3-dimethylpyrrolo[2,3-b]pyridine;(2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(C)cn(C)c5n4)c3)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3ccnc(-c4ccc5c(C)cn(C)c5n4)c3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.Cc1cn(C)c2nc(Br)ccc12
• InChI: InChI=1S/C36H35ClN4O3S.C34H31ClN4O3S.C9H9BrN2/c1-8-43-35(42)31(44-36(4,5)6)29-20(2)17-28-32(30(29)22-9-11-24(37)12-10-22)45-34(40-28)23-15-16-38-27(18-23)26-14-13-25-21(3)19-41(7)33(25)39-26;1-18-15-26-30(28(20-7-9-22(35)10-8-20)27(18)29(33(40)41)42-34(3,4)5)43-32(38-26)21-13-14-36-25(16-21)24-12-11-23-19(2)17-39(6)31(23)37-24;1-6-5-12(2)9-7(6)3-4-8(10)11-9/h9-19,31H,8H2,1-7H3;7-17,29H,1-6H3,(H,40,41);3-5H,1-2H3/t31-;29-;/m00./s1
• InChIKey: ISPPUCAYNHZNDB-KBLHJOSMSA-N
• XLogP: 20.70
• TPSA: 187.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1475.48
LogP ≤ 5	20.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,3-dimethylpyrrolo[2,3-b]pyridine;(2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of 6-bromo-1,3-dimethylpyrrolo[2,3-b]pyridine;(2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 158793825) is 6-bromo-1,3-dimethylpyrrolo[2,3-b]pyridine;(2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for 6-bromo-1,3-dimethylpyrrolo[2,3-b]pyridine;(2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for 6-bromo-1,3-dimethylpyrrolo[2,3-b]pyridine;(2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(-c4ccc5c(C)cn(C)c5n4)c3)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3ccnc(-c4ccc5c(C)cn(C)c5n4)c3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.Cc1cn(C)c2nc(Br)ccc12.

What is the InChIKey of 6-bromo-1,3-dimethylpyrrolo[2,3-b]pyridine;(2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is ISPPUCAYNHZNDB-KBLHJOSMSA-N. The full InChI is InChI=1S/C36H35ClN4O3S.C34H31ClN4O3S.C9H9BrN2/c1-8-43-35(42)31(44-36(4,5)6)29-20(2)17-28-32(30(29)22-9-11-24(37)12-10-22)45-34(40-28)23-15-16-38-27(18-23)26-14-13-25-21(3)19-41(7)33(25)39-26;1-18-15-26-30(28(20-7-9-22(35)10-8-20)27(18)29(33(40)41)42-34(3,4)5)43-32(38-26)21-13-14-36-25(16-21)24-12-11-23-19(2)17-39(6)31(23)37-24;1-6-5-12(2)9-7(6)3-4-8(10)11-9/h9-19,31H,8H2,1-7H3;7-17,29H,1-6H3,(H,40,41);3-5H,1-2H3/t31-;29-;/m00./s1.

What are the key properties of 6-bromo-1,3-dimethylpyrrolo[2,3-b]pyridine;(2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

6-bromo-1,3-dimethylpyrrolo[2,3-b]pyridine;(2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1475.48 g/mol, XLogP of 20.70, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1,3-dimethylpyrrolo[2,3-b]pyridine;(2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 158793825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).