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

C23H18F2N4O2 — CID 171760511

IUPAC7,7-dideuterio-6-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one
SMILES[2H]C([2H])([2H])Oc1cnc2c(c1)C(=O)N(Cc1c(F)cc(-c3ccc4nn(C)cc4c3)cc1F)C2([2H])[2H]
InChIInChI=1S/C23H18F2N4O2/c1-28-10-15-5-13(3-4-21(15)27-28)14-6-19(24)18(20(25)7-14)11-29-12-22-17(23(29)30)8-16(31-2)9-26-22/h3-10H,11-12H2,1-2H3/i2D3,12D2
InChIKeyGGHHPUBGVPMXSP-VTNORMIGSA-N
MW425.45 g/mol
LogP4.08
Rot. Bonds5

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

7,7-dideuterio-6-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one (PubChem CID 171760511) has the molecular formula C23H18F2N4O2 and a molecular weight of 425.45 g/mol. Its IUPAC name is 7,7-dideuterio-6-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7,7-dideuterio-6-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one
PubChem CID171760511
Molecular FormulaC23H18F2N4O2
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name7,7-dideuterio-6-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one
SMILES[2H]C([2H])([2H])Oc1cnc2c(c1)C(=O)N(Cc1c(F)cc(-c3ccc4nn(C)cc4c3)cc1F)C2([2H])[2H]
InChIInChI=1S/C23H18F2N4O2/c1-28-10-15-5-13(3-4-21(15)27-28)14-6-19(24)18(20(25)7-14)11-29-12-22-17(23(29)30)8-16(31-2)9-26-22/h3-10H,11-12H2,1-2H3/i2D3,12D2
InChIKeyGGHHPUBGVPMXSP-VTNORMIGSA-N
XLogP4.08
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 7,7-dideuterio-6-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 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) is 7,7-dideuterio-6-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7,7-dideuterio-6-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7,7-dideuterio-6-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one is [2H]C([2H])([2H])Oc1cnc2c(c1)C(=O)N(Cc1c(F)cc(-c3ccc4nn(C)cc4c3)cc1F)C2([2H])[2H].
What is the InChIKey of 7,7-dideuterio-6-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is GGHHPUBGVPMXSP-VTNORMIGSA-N. The full InChI is InChI=1S/C23H18F2N4O2/c1-28-10-15-5-13(3-4-21(15)27-28)14-6-19(24)18(20(25)7-14)11-29-12-22-17(23(29)30)8-16(31-2)9-26-22/h3-10H,11-12H2,1-2H3/i2D3,12D2.
What are the key properties of 7,7-dideuterio-6-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one?
7,7-dideuterio-6-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 425.45 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dideuterio-6-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171760511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).