7,7-dideuterio-6-[[2-fluoro-6-(2-methylpropoxy)-4-[2-methyl-7-(trifluoromethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one

C27H24F4N4O2 — CID 171760359

About 7,7-dideuterio-6-[[2-fluoro-6-(2-methylpropoxy)-4-[2-methyl-7-(trifluoromethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one

7,7-dideuterio-6-[[2-fluoro-6-(2-methylpropoxy)-4-[2-methyl-7-(trifluoromethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one (PubChem CID 171760359) has the molecular formula C27H24F4N4O2 and a molecular weight of 514.52 g/mol. Its IUPAC name is 7,7-dideuterio-6-[[2-fluoro-6-(2-methylpropoxy)-4-[2-methyl-7-(trifluoromethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 7,7-dideuterio-6-[[2-fluoro-6-(2-methylpropoxy)-4-[2-methyl-7-(trifluoromethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 171760359
• Molecular Formula: C27H24F4N4O2
• Molecular Weight: 514.52 g/mol
• Exact Mass: 514.20
• IUPAC Name: 7,7-dideuterio-6-[[2-fluoro-6-(2-methylpropoxy)-4-[2-methyl-7-(trifluoromethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
• SMILES: [2H]C1([2H])c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(C(F)(F)F)c3nn(C)cc23)cc1OCC(C)C
• InChI: InChI=1S/C27H24F4N4O2/c1-15(2)14-37-24-10-16(17-6-7-21(27(29,30)31)25-19(17)11-34(3)33-25)9-22(28)20(24)12-35-13-23-18(26(35)36)5-4-8-32-23/h4-11,15H,12-14H2,1-3H3/i13D2
• InChIKey: FBWXTYRSBBEDGL-KLTYLHELSA-N
• XLogP: 5.98
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.52
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7,7-dideuterio-6-[[2-fluoro-6-(2-methylpropoxy)-4-[2-methyl-7-(trifluoromethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 7,7-dideuterio-6-[[2-fluoro-6-(2-methylpropoxy)-4-[2-methyl-7-(trifluoromethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one (CID 171760359) is 7,7-dideuterio-6-[[2-fluoro-6-(2-methylpropoxy)-4-[2-methyl-7-(trifluoromethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 7,7-dideuterio-6-[[2-fluoro-6-(2-methylpropoxy)-4-[2-methyl-7-(trifluoromethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 7,7-dideuterio-6-[[2-fluoro-6-(2-methylpropoxy)-4-[2-methyl-7-(trifluoromethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one is [2H]C1([2H])c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(C(F)(F)F)c3nn(C)cc23)cc1OCC(C)C.

What is the InChIKey of 7,7-dideuterio-6-[[2-fluoro-6-(2-methylpropoxy)-4-[2-methyl-7-(trifluoromethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is FBWXTYRSBBEDGL-KLTYLHELSA-N. The full InChI is InChI=1S/C27H24F4N4O2/c1-15(2)14-37-24-10-16(17-6-7-21(27(29,30)31)25-19(17)11-34(3)33-25)9-22(28)20(24)12-35-13-23-18(26(35)36)5-4-8-32-23/h4-11,15H,12-14H2,1-3H3/i13D2.

What are the key properties of 7,7-dideuterio-6-[[2-fluoro-6-(2-methylpropoxy)-4-[2-methyl-7-(trifluoromethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?

7,7-dideuterio-6-[[2-fluoro-6-(2-methylpropoxy)-4-[2-methyl-7-(trifluoromethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 514.52 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dideuterio-6-[[2-fluoro-6-(2-methylpropoxy)-4-[2-methyl-7-(trifluoromethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171760359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).