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

C69H87Cl4FN14O7S — CID 157202165

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

2-chloro-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[2-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(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;methane;1-[2-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride (PubChem CID 157202165) has the molecular formula C69H87Cl4FN14O7S and a molecular weight of 1417.42 g/mol. Its IUPAC name is 2-chloro-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[2-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(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;methane;1-[2-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride.

Molecular Properties

• Compound Name: 2-chloro-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[2-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(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;methane;1-[2-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride
• PubChem CID: 157202165
• Molecular Formula: C69H87Cl4FN14O7S
• Molecular Weight: 1417.42 g/mol
• Exact Mass: 1414.53
• IUPAC Name: 2-chloro-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[2-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(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;methane;1-[2-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride
• SMILES: C.CC(=O)N1Cc2ccc(Cl)nc2C1.CC(=O)N1Cc2ccc(O[C@@H]3C[C@H](C)N(C)C3)nc2C1.CC(=O)N1Cc2ccc(O[C@@H]3C[C@H](C)N(Cc4cc5nc(C)sc5cc4F)C3)nc2C1.CC(=O)N1Cc2ccc(O[C@H]3CN[C@@H](C)C3)nc2C1.Cl.Cl.Clc1ccc2c(n1)CNC2
• InChI: InChI=1S/C23H25FN4O2S.C15H21N3O2.C14H19N3O2.C9H9ClN2O.C7H7ClN2.CH4.2ClH/c1-13-6-18(30-23-5-4-16-9-28(15(3)29)12-21(16)26-23)11-27(13)10-17-7-20-22(8-19(17)24)31-14(2)25-20;1-10-6-13(8-17(10)3)20-15-5-4-12-7-18(11(2)19)9-14(12)16-15;1-9-5-12(6-15-9)19-14-4-3-11-7-17(10(2)18)8-13(11)16-14;1-6(13)12-4-7-2-3-9(10)11-8(7)5-12;8-7-2-1-5-3-9-4-6(5)10-7;;;/h4-5,7-8,13,18H,6,9-12H2,1-3H3;4-5,10,13H,6-9H2,1-3H3;3-4,9,12,15H,5-8H2,1-2H3;2-3H,4-5H2,1H3;1-2,9H,3-4H2;1H4;2*1H/t13-,18+;10-,13+;9-,12+;;;;;/m000...../s1
• InChIKey: NUMPTFCZRYQCHC-LZCXXWRZSA-N
• XLogP: 10.95
• TPSA: 216.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.42
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[2-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(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;methane;1-[2-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride (CID 157202165) is 2-chloro-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[2-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(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;methane;1-[2-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride.

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

The canonical SMILES for 2-chloro-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[2-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(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;methane;1-[2-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride is C.CC(=O)N1Cc2ccc(Cl)nc2C1.CC(=O)N1Cc2ccc(O[C@@H]3C[C@H](C)N(C)C3)nc2C1.CC(=O)N1Cc2ccc(O[C@@H]3C[C@H](C)N(Cc4cc5nc(C)sc5cc4F)C3)nc2C1.CC(=O)N1Cc2ccc(O[C@H]3CN[C@@H](C)C3)nc2C1.Cl.Cl.Clc1ccc2c(n1)CNC2.

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

The InChIKey is NUMPTFCZRYQCHC-LZCXXWRZSA-N. The full InChI is InChI=1S/C23H25FN4O2S.C15H21N3O2.C14H19N3O2.C9H9ClN2O.C7H7ClN2.CH4.2ClH/c1-13-6-18(30-23-5-4-16-9-28(15(3)29)12-21(16)26-23)11-27(13)10-17-7-20-22(8-19(17)24)31-14(2)25-20;1-10-6-13(8-17(10)3)20-15-5-4-12-7-18(11(2)19)9-14(12)16-15;1-9-5-12(6-15-9)19-14-4-3-11-7-17(10(2)18)8-13(11)16-14;1-6(13)12-4-7-2-3-9(10)11-8(7)5-12;8-7-2-1-5-3-9-4-6(5)10-7;;;/h4-5,7-8,13,18H,6,9-12H2,1-3H3;4-5,10,13H,6-9H2,1-3H3;3-4,9,12,15H,5-8H2,1-2H3;2-3H,4-5H2,1H3;1-2,9H,3-4H2;1H4;2*1H/t13-,18+;10-,13+;9-,12+;;;;;/m000...../s1.

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

2-chloro-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[2-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(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;methane;1-[2-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride has a molecular weight of 1417.42 g/mol, XLogP of 10.95, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;1-[2-[(3R,5S)-1,5-dimethylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(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;methane;1-[2-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;dihydrochloride is sourced from PubChem (CID 157202165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).