6-[2-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;ethane

C46H55F7N6O4 — CID 171808606

About 6-[2-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;ethane

6-[2-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;ethane (PubChem CID 171808606) has the molecular formula C46H55F7N6O4 and a molecular weight of 888.97 g/mol. Its IUPAC name is 6-[2-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;ethane.

Molecular Properties

• Compound Name: 6-[2-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;ethane
• PubChem CID: 171808606
• Molecular Formula: C46H55F7N6O4
• Molecular Weight: 888.97 g/mol
• Exact Mass: 888.42
• IUPAC Name: 6-[2-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;ethane
• SMILES: CC.CC.Cc1c2c(n(C)c(=O)c1F)CN(C(=O)CC1CN(c3cccc(C(C)(F)F)c3F)C1)C2.Cc1c2c(n(C)c(=O)c1F)CN(C(=O)CC1CN(c3cccc(F)c3F)C1)C2
• InChI: InChI=1S/C22H23F4N3O2.C20H20F3N3O2.2C2H6/c1-12-14-10-29(11-17(14)27(3)21(31)19(12)23)18(30)7-13-8-28(9-13)16-6-4-5-15(20(16)24)22(2,25)26;1-11-13-9-26(10-16(13)24(2)20(28)18(11)22)17(27)6-12-7-25(8-12)15-5-3-4-14(21)19(15)23;2*1-2/h4-6,13H,7-11H2,1-3H3;3-5,12H,6-10H2,1-2H3;2*1-2H3
• InChIKey: BDJNSCLGGSLPFN-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 91.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.97
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;ethane?

The IUPAC name of 6-[2-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;ethane (CID 171808606) is 6-[2-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;ethane.

What is the SMILES notation for 6-[2-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;ethane?

The canonical SMILES for 6-[2-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;ethane is CC.CC.Cc1c2c(n(C)c(=O)c1F)CN(C(=O)CC1CN(c3cccc(C(C)(F)F)c3F)C1)C2.Cc1c2c(n(C)c(=O)c1F)CN(C(=O)CC1CN(c3cccc(F)c3F)C1)C2.

What is the InChIKey of 6-[2-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;ethane?

The InChIKey is BDJNSCLGGSLPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N3O2.C20H20F3N3O2.2C2H6/c1-12-14-10-29(11-17(14)27(3)21(31)19(12)23)18(30)7-13-8-28(9-13)16-6-4-5-15(20(16)24)22(2,25)26;1-11-13-9-26(10-16(13)24(2)20(28)18(11)22)17(27)6-12-7-25(8-12)15-5-3-4-14(21)19(15)23;2*1-2/h4-6,13H,7-11H2,1-3H3;3-5,12H,6-10H2,1-2H3;2*1-2H3.

What are the key properties of 6-[2-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;ethane?

6-[2-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;ethane has a molecular weight of 888.97 g/mol, XLogP of 7.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;6-[2-[1-(2,3-difluorophenyl)azetidin-3-yl]acetyl]-3-fluoro-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one;ethane is sourced from PubChem (CID 171808606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).