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7,7-dideuterio-6-[[4-(2,6-dimethylindazol-5-yl)-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one

C23H18F2N4O — CID 171760594

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7,7-dideuterio-6-[[4-(2,6-dimethylindazol-5-yl)-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
SMILES[2H]C1([2H])c2ncccc2C(=O)N1Cc1c(F)cc(-c2cc3cn(C)nc3cc2C)cc1F
InChIInChI=1S/C23H18F2N4O/c1-13-6-21-15(10-28(2)27-21)7-17(13)14-8-19(24)18(20(25)9-14)11-29-12-22-16(23(29)30)4-3-5-26-22/h3-10H,11-12H2,1-2H3/i12D2
InChIKeyMSHUIAHOMDRPRW-XUWBISKJSA-N
MW406.43 g/mol
LogP4.38
Rot. Bonds3

About 7,7-dideuterio-6-[[4-(2,6-dimethylindazol-5-yl)-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one

7,7-dideuterio-6-[[4-(2,6-dimethylindazol-5-yl)-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one (PubChem CID 171760594) has the molecular formula C23H18F2N4O and a molecular weight of 406.43 g/mol. Its IUPAC name is 7,7-dideuterio-6-[[4-(2,6-dimethylindazol-5-yl)-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7,7-dideuterio-6-[[4-(2,6-dimethylindazol-5-yl)-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
PubChem CID171760594
Molecular FormulaC23H18F2N4O
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Name7,7-dideuterio-6-[[4-(2,6-dimethylindazol-5-yl)-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
SMILES[2H]C1([2H])c2ncccc2C(=O)N1Cc1c(F)cc(-c2cc3cn(C)nc3cc2C)cc1F
InChIInChI=1S/C23H18F2N4O/c1-13-6-21-15(10-28(2)27-21)7-17(13)14-8-19(24)18(20(25)9-14)11-29-12-22-16(23(29)30)4-3-5-26-22/h3-10H,11-12H2,1-2H3/i12D2
InChIKeyMSHUIAHOMDRPRW-XUWBISKJSA-N
XLogP4.38
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,7-dideuterio-6-[[4-(2,6-dimethylindazol-5-yl)-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7,7-dideuterio-6-[[4-(2,6-dimethylindazol-5-yl)-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one (CID 171760594) is 7,7-dideuterio-6-[[4-(2,6-dimethylindazol-5-yl)-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7,7-dideuterio-6-[[4-(2,6-dimethylindazol-5-yl)-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7,7-dideuterio-6-[[4-(2,6-dimethylindazol-5-yl)-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one is [2H]C1([2H])c2ncccc2C(=O)N1Cc1c(F)cc(-c2cc3cn(C)nc3cc2C)cc1F.
What is the InChIKey of 7,7-dideuterio-6-[[4-(2,6-dimethylindazol-5-yl)-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is MSHUIAHOMDRPRW-XUWBISKJSA-N. The full InChI is InChI=1S/C23H18F2N4O/c1-13-6-21-15(10-28(2)27-21)7-17(13)14-8-19(24)18(20(25)9-14)11-29-12-22-16(23(29)30)4-3-5-26-22/h3-10H,11-12H2,1-2H3/i12D2.
What are the key properties of 7,7-dideuterio-6-[[4-(2,6-dimethylindazol-5-yl)-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?
7,7-dideuterio-6-[[4-(2,6-dimethylindazol-5-yl)-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 406.43 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dideuterio-6-[[4-(2,6-dimethylindazol-5-yl)-2,6-difluorophenyl]methyl]pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171760594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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