3-bromo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[3-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride

C68H83Br2Cl2FN14O7S — CID 159026529

About 3-bromo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[3-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride

3-bromo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[3-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride (PubChem CID 159026529) has the molecular formula C68H83Br2Cl2FN14O7S and a molecular weight of 1490.28 g/mol. Its IUPAC name is 3-bromo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[3-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride.

Molecular Properties

• Compound Name: 3-bromo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[3-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride
• PubChem CID: 159026529
• Molecular Formula: C68H83Br2Cl2FN14O7S
• Molecular Weight: 1490.28 g/mol
• Exact Mass: 1486.40
• IUPAC Name: 3-bromo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[3-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride
• SMILES: Brc1cnc2c(c1)CNC2.CC(=O)N1Cc2cc(Br)cnc2C1.CC(=O)N1Cc2cc(O[C@@H]3C[C@H](C)N(C)C3)cnc2C1.CC(=O)N1Cc2cc(O[C@@H]3C[C@H](C)N(Cc4cc5nc(C)sc5cc4F)C3)cnc2C1.CC(=O)N1Cc2cc(O[C@H]3CN[C@@H](C)C3)cnc2C1.Cl.Cl
• InChI: InChI=1S/C23H25FN4O2S.C15H21N3O2.C14H19N3O2.C9H9BrN2O.C7H7BrN2.2ClH/c1-13-4-19(30-18-5-17-10-28(15(3)29)12-22(17)25-8-18)11-27(13)9-16-6-21-23(7-20(16)24)31-14(2)26-21;1-10-4-14(8-17(10)3)20-13-5-12-7-18(11(2)19)9-15(12)16-6-13;1-9-3-12(5-15-9)19-13-4-11-7-17(10(2)18)8-14(11)16-6-13;1-6(13)12-4-7-2-8(10)3-11-9(7)5-12;8-6-1-5-2-9-4-7(5)10-3-6;;/h5-8,13,19H,4,9-12H2,1-3H3;5-6,10,14H,4,7-9H2,1-3H3;4,6,9,12,15H,3,5,7-8H2,1-2H3;2-3H,4-5H2,1H3;1,3,9H,2,4H2;2*1H/t13-,19+;10-,14+;9-,12+;;;;/m000..../s1
• InChIKey: QYECHALDWGEWHN-ILKMLSLMSA-N
• XLogP: 10.53
• TPSA: 216.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.28
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[3-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride?

The IUPAC name of 3-bromo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[3-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride (CID 159026529) is 3-bromo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[3-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride.

What is the SMILES notation for 3-bromo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[3-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride?

The canonical SMILES for 3-bromo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[3-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride is Brc1cnc2c(c1)CNC2.CC(=O)N1Cc2cc(Br)cnc2C1.CC(=O)N1Cc2cc(O[C@@H]3C[C@H](C)N(C)C3)cnc2C1.CC(=O)N1Cc2cc(O[C@@H]3C[C@H](C)N(Cc4cc5nc(C)sc5cc4F)C3)cnc2C1.CC(=O)N1Cc2cc(O[C@H]3CN[C@@H](C)C3)cnc2C1.Cl.Cl.

What is the InChIKey of 3-bromo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[3-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride?

The InChIKey is QYECHALDWGEWHN-ILKMLSLMSA-N. The full InChI is InChI=1S/C23H25FN4O2S.C15H21N3O2.C14H19N3O2.C9H9BrN2O.C7H7BrN2.2ClH/c1-13-4-19(30-18-5-17-10-28(15(3)29)12-22(17)25-8-18)11-27(13)9-16-6-21-23(7-20(16)24)31-14(2)26-21;1-10-4-14(8-17(10)3)20-13-5-12-7-18(11(2)19)9-15(12)16-6-13;1-9-3-12(5-15-9)19-13-4-11-7-17(10(2)18)8-14(11)16-6-13;1-6(13)12-4-7-2-8(10)3-11-9(7)5-12;8-6-1-5-2-9-4-7(5)10-3-6;;/h5-8,13,19H,4,9-12H2,1-3H3;5-6,10,14H,4,7-9H2,1-3H3;4,6,9,12,15H,3,5,7-8H2,1-2H3;2-3H,4-5H2,1H3;1,3,9H,2,4H2;2*1H/t13-,19+;10-,14+;9-,12+;;;;/m000..../s1.

What are the key properties of 3-bromo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[3-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride?

3-bromo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[3-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride has a molecular weight of 1490.28 g/mol, XLogP of 10.53, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[3-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-1-[(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)methyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[3-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride is sourced from PubChem (CID 159026529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).