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

C23H19FN4O2 — CID 171760497

IUPAC7,7-dideuterio-6-[[2-fluoro-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(Cc1ccc(-c3ccc4nn(C)cc4c3)cc1F)C2([2H])[2H]
InChIInChI=1S/C23H19FN4O2/c1-27-11-17-7-14(5-6-21(17)26-27)15-3-4-16(20(24)8-15)12-28-13-22-19(23(28)29)9-18(30-2)10-25-22/h3-11H,12-13H2,1-2H3/i2D3,13D2
InChIKeyVWPGJRYBBQGFND-XYIWAQBCSA-N
MW407.46 g/mol
LogP3.94
Rot. Bonds5

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

7,7-dideuterio-6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one (PubChem CID 171760497) has the molecular formula C23H19FN4O2 and a molecular weight of 407.46 g/mol. Its IUPAC name is 7,7-dideuterio-6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7,7-dideuterio-6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one
PubChem CID171760497
Molecular FormulaC23H19FN4O2
Molecular Weight407.46 g/mol
Exact Mass407.18
IUPAC Name7,7-dideuterio-6-[[2-fluoro-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(Cc1ccc(-c3ccc4nn(C)cc4c3)cc1F)C2([2H])[2H]
InChIInChI=1S/C23H19FN4O2/c1-27-11-17-7-14(5-6-21(17)26-27)15-3-4-16(20(24)8-15)12-28-13-22-19(23(28)29)9-18(30-2)10-25-22/h3-11H,12-13H2,1-2H3/i2D3,13D2
InChIKeyVWPGJRYBBQGFND-XYIWAQBCSA-N
XLogP3.94
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,7-dideuterio-6-[[2-fluoro-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-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one (CID 171760497) is 7,7-dideuterio-6-[[2-fluoro-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-fluoro-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-fluoro-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(Cc1ccc(-c3ccc4nn(C)cc4c3)cc1F)C2([2H])[2H].
What is the InChIKey of 7,7-dideuterio-6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is VWPGJRYBBQGFND-XYIWAQBCSA-N. The full InChI is InChI=1S/C23H19FN4O2/c1-27-11-17-7-14(5-6-21(17)26-27)15-3-4-16(20(24)8-15)12-28-13-22-19(23(28)29)9-18(30-2)10-25-22/h3-11H,12-13H2,1-2H3/i2D3,13D2.
What are the key properties of 7,7-dideuterio-6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one?
7,7-dideuterio-6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 407.46 g/mol, XLogP of 3.94, 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-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171760497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).