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

C22H16Cl2N4O — CID 171760391

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

7,7-dideuterio-6-[[2,6-dichloro-4-[2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one (PubChem CID 171760391) has the molecular formula C22H16Cl2N4O and a molecular weight of 428.33 g/mol. Its IUPAC name is 7,7-dideuterio-6-[[2,6-dichloro-4-[2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 7,7-dideuterio-6-[[2,6-dichloro-4-[2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 171760391
• Molecular Formula: C22H16Cl2N4O
• Molecular Weight: 428.33 g/mol
• Exact Mass: 427.10
• IUPAC Name: 7,7-dideuterio-6-[[2,6-dichloro-4-[2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
• SMILES: [2H]C1([2H])c2ncccc2C(=O)N1Cc1c(Cl)cc(-c2cccc3nn(C([2H])([2H])[2H])cc23)cc1Cl
• InChI: InChI=1S/C22H16Cl2N4O/c1-27-10-16-14(4-2-6-20(16)26-27)13-8-18(23)17(19(24)9-13)11-28-12-21-15(22(28)29)5-3-7-25-21/h2-10H,11-12H2,1H3/i1D3,12D2
• InChIKey: VPHMWHOZDKDDSG-JQKGTWBISA-N
• XLogP: 5.10
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.33
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 7,7-dideuterio-6-[[2,6-dichloro-4-[2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one (CID 171760391) is 7,7-dideuterio-6-[[2,6-dichloro-4-[2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one.

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

The canonical SMILES for 7,7-dideuterio-6-[[2,6-dichloro-4-[2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one is [2H]C1([2H])c2ncccc2C(=O)N1Cc1c(Cl)cc(-c2cccc3nn(C([2H])([2H])[2H])cc23)cc1Cl.

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

The InChIKey is VPHMWHOZDKDDSG-JQKGTWBISA-N. The full InChI is InChI=1S/C22H16Cl2N4O/c1-27-10-16-14(4-2-6-20(16)26-27)13-8-18(23)17(19(24)9-13)11-28-12-21-15(22(28)29)5-3-7-25-21/h2-10H,11-12H2,1H3/i1D3,12D2.

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

7,7-dideuterio-6-[[2,6-dichloro-4-[2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 428.33 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dideuterio-6-[[2,6-dichloro-4-[2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171760391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).