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

C25H22F2N4O3 — CID 171760588

IUPAC7,7-dideuterio-6-[[2,6-difluoro-4-[7-(2-methoxyethoxy)-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
SMILES[2H]C1([2H])c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(OCCOC)c3nn(C([2H])([2H])[2H])cc23)cc1F
InChIInChI=1S/C25H22F2N4O3/c1-30-12-18-16(5-6-23(24(18)29-30)34-9-8-33-2)15-10-20(26)19(21(27)11-15)13-31-14-22-17(25(31)32)4-3-7-28-22/h3-7,10-12H,8-9,13-14H2,1-2H3/i1D3,14D2
InChIKeyACEZONMATUGVGU-BNZCHREDSA-N
MW469.50 g/mol
LogP4.09
Rot. Bonds8

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

7,7-dideuterio-6-[[2,6-difluoro-4-[7-(2-methoxyethoxy)-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one (PubChem CID 171760588) has the molecular formula C25H22F2N4O3 and a molecular weight of 469.50 g/mol. Its IUPAC name is 7,7-dideuterio-6-[[2,6-difluoro-4-[7-(2-methoxyethoxy)-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7,7-dideuterio-6-[[2,6-difluoro-4-[7-(2-methoxyethoxy)-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
PubChem CID171760588
Molecular FormulaC25H22F2N4O3
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC Name7,7-dideuterio-6-[[2,6-difluoro-4-[7-(2-methoxyethoxy)-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
SMILES[2H]C1([2H])c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(OCCOC)c3nn(C([2H])([2H])[2H])cc23)cc1F
InChIInChI=1S/C25H22F2N4O3/c1-30-12-18-16(5-6-23(24(18)29-30)34-9-8-33-2)15-10-20(26)19(21(27)11-15)13-31-14-22-17(25(31)32)4-3-7-28-22/h3-7,10-12H,8-9,13-14H2,1-2H3/i1D3,14D2
InChIKeyACEZONMATUGVGU-BNZCHREDSA-N
XLogP4.09
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7,7-dideuterio-6-[[2,6-difluoro-4-[7-(2-methoxyethoxy)-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

7,7-dideuterio-6-[[4-[7-(difluoromethoxy)-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
CID 171760290
6-[[4-(7-ethoxy-2-methylindazol-4-yl)-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615838
7,7-dideuterio-6-[[2-fluoro-4-[7-fluoro-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
CID 171760474
6-[[4-[7-(1-butylazetidin-3-yl)oxy-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one
CID 171760555
6-[[2,6-difluoro-4-[7-[(2S)-1-methoxypropan-2-yl]oxy-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615895
7,7-dideuterio-6-[[2,6-difluoro-4-(7-methoxy-2-methylindazol-5-yl)phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
CID 171760604
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
7,7-dideuterio-6-[[2,6-dichloro-4-[2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
CID 171760391
7,7-dideuterio-6-[[4-(2,7-dimethylindazol-4-yl)-2-fluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
CID 171760346
CID 166076412
CID 166076412
6-[[2-fluoro-4-[2-methyl-7-(2-propan-2-yloxyethoxy)indazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615880
7,7-dideuterio-6-[[4-(2,6-dimethylindazol-5-yl)-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
CID 171760594

Frequently Asked Questions

What is the IUPAC name of 7,7-dideuterio-6-[[2,6-difluoro-4-[7-(2-methoxyethoxy)-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7,7-dideuterio-6-[[2,6-difluoro-4-[7-(2-methoxyethoxy)-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one (CID 171760588) is 7,7-dideuterio-6-[[2,6-difluoro-4-[7-(2-methoxyethoxy)-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-difluoro-4-[7-(2-methoxyethoxy)-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7,7-dideuterio-6-[[2,6-difluoro-4-[7-(2-methoxyethoxy)-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one is [2H]C1([2H])c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(OCCOC)c3nn(C([2H])([2H])[2H])cc23)cc1F.
What is the InChIKey of 7,7-dideuterio-6-[[2,6-difluoro-4-[7-(2-methoxyethoxy)-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ACEZONMATUGVGU-BNZCHREDSA-N. The full InChI is InChI=1S/C25H22F2N4O3/c1-30-12-18-16(5-6-23(24(18)29-30)34-9-8-33-2)15-10-20(26)19(21(27)11-15)13-31-14-22-17(25(31)32)4-3-7-28-22/h3-7,10-12H,8-9,13-14H2,1-2H3/i1D3,14D2.
What are the key properties of 7,7-dideuterio-6-[[2,6-difluoro-4-[7-(2-methoxyethoxy)-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?
7,7-dideuterio-6-[[2,6-difluoro-4-[7-(2-methoxyethoxy)-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 469.50 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dideuterio-6-[[2,6-difluoro-4-[7-(2-methoxyethoxy)-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171760588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).