1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone;1-[3-[(3S,5R)-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)-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

C93H103F4N17O8S4 — CID 162102178

About 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone;1-[3-[(3S,5R)-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)-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-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone;1-[3-[(3S,5R)-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)-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 (PubChem CID 162102178) has the molecular formula C93H103F4N17O8S4 and a molecular weight of 1791.22 g/mol. Its IUPAC name is 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone;1-[3-[(3S,5R)-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)-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.

Molecular Properties

• Compound Name: 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone;1-[3-[(3S,5R)-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)-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
• PubChem CID: 162102178
• Molecular Formula: C93H103F4N17O8S4
• Molecular Weight: 1791.22 g/mol
• Exact Mass: 1789.70
• IUPAC Name: 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone;1-[3-[(3S,5R)-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)-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
• SMILES: CC(=O)N1Cc2cc(O[C@@H]3C[C@H](C)N(Cc4cc5nc(C)sc5cc4F)C3)cnc2C1.CC(=O)N1Cc2cc(O[C@H]3C[C@@H](C)N(Cc4cc5nc(C)sc5cc4F)C3)cnc2C1.CC(=O)N1Cc2ccc(O[C@@H]3C[C@H](C)N([C@@H](C)c4cc5nc(C)sc5cc4F)C3)nc2C1.CC(=O)N1Cc2cnc(O[C@@H]3C[C@H](C)N([C@@H](C)c4cc5nc(C)sc5cc4F)C3)nc2C1
• InChI: InChI=1S/C24H27FN4O2S.C23H26FN5O2S.2C23H25FN4O2S/c1-13-7-18(31-24-6-5-17-10-28(16(4)30)12-22(17)27-24)11-29(13)14(2)19-8-21-23(9-20(19)25)32-15(3)26-21;1-12-5-17(31-23-25-8-16-9-28(15(4)30)11-21(16)27-23)10-29(12)13(2)18-6-20-22(7-19(18)24)32-14(3)26-20;2*1-13-4-19(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/h5-6,8-9,13-14,18H,7,10-12H2,1-4H3;6-8,12-13,17H,5,9-11H2,1-4H3;2*5-8,13,19H,4,9-12H2,1-3H3/t13-,14-,18+;12-,13-,17+;2*13-,19+/m0010/s1
• InChIKey: ZFAOBVUGKXMUEI-NFQMYULCSA-N
• XLogP: 16.69
• TPSA: 247.13 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1791.22
LogP ≤ 5	16.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone;1-[3-[(3S,5R)-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)-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?

The IUPAC name of 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone;1-[3-[(3S,5R)-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)-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 (CID 162102178) is 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone;1-[3-[(3S,5R)-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)-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.

What is the SMILES notation for 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone;1-[3-[(3S,5R)-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)-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?

The canonical SMILES for 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone;1-[3-[(3S,5R)-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)-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 is CC(=O)N1Cc2cc(O[C@@H]3C[C@H](C)N(Cc4cc5nc(C)sc5cc4F)C3)cnc2C1.CC(=O)N1Cc2cc(O[C@H]3C[C@@H](C)N(Cc4cc5nc(C)sc5cc4F)C3)cnc2C1.CC(=O)N1Cc2ccc(O[C@@H]3C[C@H](C)N([C@@H](C)c4cc5nc(C)sc5cc4F)C3)nc2C1.CC(=O)N1Cc2cnc(O[C@@H]3C[C@H](C)N([C@@H](C)c4cc5nc(C)sc5cc4F)C3)nc2C1.

What is the InChIKey of 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone;1-[3-[(3S,5R)-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)-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?

The InChIKey is ZFAOBVUGKXMUEI-NFQMYULCSA-N. The full InChI is InChI=1S/C24H27FN4O2S.C23H26FN5O2S.2C23H25FN4O2S/c1-13-7-18(31-24-6-5-17-10-28(16(4)30)12-22(17)27-24)11-29(13)14(2)19-8-21-23(9-20(19)25)32-15(3)26-21;1-12-5-17(31-23-25-8-16-9-28(15(4)30)11-21(16)27-23)10-29(12)13(2)18-6-20-22(7-19(18)24)32-14(3)26-20;2*1-13-4-19(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/h5-6,8-9,13-14,18H,7,10-12H2,1-4H3;6-8,12-13,17H,5,9-11H2,1-4H3;2*5-8,13,19H,4,9-12H2,1-3H3/t13-,14-,18+;12-,13-,17+;2*13-,19+/m0010/s1.

What are the key properties of 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone;1-[3-[(3S,5R)-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)-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-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone;1-[3-[(3S,5R)-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)-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 has a molecular weight of 1791.22 g/mol, XLogP of 16.69, 16 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone;1-[3-[(3S,5R)-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)-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 is sourced from PubChem (CID 162102178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).