6-[[2-chloro-6-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one

C21H15ClFN5O — CID 171760265

IUPAC6-[[2-chloro-6-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one
SMILES[2H]C1([2H])c2ncccc2C(=O)N1Cc1c(F)cc(-c2cnc3nn(C)cc3c2)cc1Cl
InChIInChI=1S/C21H15ClFN5O/c1-27-9-14-5-13(8-25-20(14)26-27)12-6-17(22)16(18(23)7-12)10-28-11-19-15(21(28)29)3-2-4-24-19/h2-9H,10-11H2,1H3/i11D2
InChIKeyOLHKWGVLMGGZQI-ZWGOZCLVSA-N
MW409.85 g/mol
LogP3.98
Rot. Bonds3

About 6-[[2-chloro-6-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one

6-[[2-chloro-6-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one (PubChem CID 171760265) has the molecular formula C21H15ClFN5O and a molecular weight of 409.85 g/mol. Its IUPAC name is 6-[[2-chloro-6-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[[2-chloro-6-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one
PubChem CID171760265
Molecular FormulaC21H15ClFN5O
Molecular Weight409.85 g/mol
Exact Mass409.11
IUPAC Name6-[[2-chloro-6-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one
SMILES[2H]C1([2H])c2ncccc2C(=O)N1Cc1c(F)cc(-c2cnc3nn(C)cc3c2)cc1Cl
InChIInChI=1S/C21H15ClFN5O/c1-27-9-14-5-13(8-25-20(14)26-27)12-6-17(22)16(18(23)7-12)10-28-11-19-15(21(28)29)3-2-4-24-19/h2-9H,10-11H2,1H3/i11D2
InChIKeyOLHKWGVLMGGZQI-ZWGOZCLVSA-N
XLogP3.98
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[[2-chloro-6-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

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-[[4-(2,6-dimethylindazol-5-yl)-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
CID 171760594
6-[[2-chloro-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615886
7,7-dideuterio-6-[[4-(2,7-dimethylindazol-5-yl)-2-fluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
CID 171760527
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-[7-(difluoromethoxy)-2-methylindazol-4-yl]-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
CID 171760290
6-[[2-chloro-6-fluoro-4-[7-(2-hydroxypropan-2-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528252
7,7-dideuterio-6-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one
CID 171760511
7,7-dideuterio-6-[[4-(2,7-dimethylindazol-4-yl)-2-fluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
CID 171760346
7,7-dideuterio-6-[[2,6-difluoro-4-[2-(trideuteriomethyl)pyrazolo[1,5-a]pyridin-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
CID 171760405
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
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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-chloro-6-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[[2-chloro-6-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one (CID 171760265) is 6-[[2-chloro-6-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[[2-chloro-6-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[[2-chloro-6-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one is [2H]C1([2H])c2ncccc2C(=O)N1Cc1c(F)cc(-c2cnc3nn(C)cc3c2)cc1Cl.
What is the InChIKey of 6-[[2-chloro-6-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one?
The InChIKey is OLHKWGVLMGGZQI-ZWGOZCLVSA-N. The full InChI is InChI=1S/C21H15ClFN5O/c1-27-9-14-5-13(8-25-20(14)26-27)12-6-17(22)16(18(23)7-12)10-28-11-19-15(21(28)29)3-2-4-24-19/h2-9H,10-11H2,1H3/i11D2.
What are the key properties of 6-[[2-chloro-6-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one?
6-[[2-chloro-6-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one has a molecular weight of 409.85 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-chloro-6-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]methyl]-7,7-dideuteriopyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171760265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).