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

C22H16F2N4O — CID 171760474

IUPAC7,7-dideuterio-6-[[2-fluoro-4-[7-fluoro-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
SMILES[2H]C1([2H])c2ncccc2C(=O)N1Cc1ccc(-c2ccc(F)c3nn(C([2H])([2H])[2H])cc23)cc1F
InChIInChI=1S/C22H16F2N4O/c1-27-11-17-15(6-7-18(23)21(17)26-27)13-4-5-14(19(24)9-13)10-28-12-20-16(22(28)29)3-2-8-25-20/h2-9,11H,10,12H2,1H3/i1D3,12D2
InChIKeyYWJUKHATPWKFDU-JQKGTWBISA-N
MW395.42 g/mol
LogP4.07
Rot. Bonds4

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

7,7-dideuterio-6-[[2-fluoro-4-[7-fluoro-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one (PubChem CID 171760474) has the molecular formula C22H16F2N4O and a molecular weight of 395.42 g/mol. Its IUPAC name is 7,7-dideuterio-6-[[2-fluoro-4-[7-fluoro-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7,7-dideuterio-6-[[2-fluoro-4-[7-fluoro-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
PubChem CID171760474
Molecular FormulaC22H16F2N4O
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name7,7-dideuterio-6-[[2-fluoro-4-[7-fluoro-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one
SMILES[2H]C1([2H])c2ncccc2C(=O)N1Cc1ccc(-c2ccc(F)c3nn(C([2H])([2H])[2H])cc23)cc1F
InChIInChI=1S/C22H16F2N4O/c1-27-11-17-15(6-7-18(23)21(17)26-27)13-4-5-14(19(24)9-13)10-28-12-20-16(22(28)29)3-2-8-25-20/h2-9,11H,10,12H2,1H3/i1D3,12D2
InChIKeyYWJUKHATPWKFDU-JQKGTWBISA-N
XLogP4.07
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.07
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-[[2-fluoro-4-[7-fluoro-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 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) is 7,7-dideuterio-6-[[2-fluoro-4-[7-fluoro-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-fluoro-4-[7-fluoro-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7,7-dideuterio-6-[[2-fluoro-4-[7-fluoro-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one is [2H]C1([2H])c2ncccc2C(=O)N1Cc1ccc(-c2ccc(F)c3nn(C([2H])([2H])[2H])cc23)cc1F.
What is the InChIKey of 7,7-dideuterio-6-[[2-fluoro-4-[7-fluoro-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is YWJUKHATPWKFDU-JQKGTWBISA-N. The full InChI is InChI=1S/C22H16F2N4O/c1-27-11-17-15(6-7-18(23)21(17)26-27)13-4-5-14(19(24)9-13)10-28-12-20-16(22(28)29)3-2-8-25-20/h2-9,11H,10,12H2,1H3/i1D3,12D2.
What are the key properties of 7,7-dideuterio-6-[[2-fluoro-4-[7-fluoro-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one?
7,7-dideuterio-6-[[2-fluoro-4-[7-fluoro-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 395.42 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dideuterio-6-[[2-fluoro-4-[7-fluoro-2-(trideuteriomethyl)indazol-4-yl]phenyl]methyl]pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171760474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).