4-[2-(2-azaspiro[3.3]heptan-2-yl)-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one

C21H23N3O3S — CID 153396305

IUPAC4-[2-(2-azaspiro[3.3]heptan-2-yl)-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
SMILES[2H]C([2H])([2H])n1cc(-c2cc(S(C)(=O)=O)ccc2N2CC3(CCC3)C2)c2cc[nH]c2c1=O
InChIInChI=1S/C21H23N3O3S/c1-23-11-17(15-6-9-22-19(15)20(23)25)16-10-14(28(2,26)27)4-5-18(16)24-12-21(13-24)7-3-8-21/h4-6,9-11,22H,3,7-8,12-13H2,1-2H3/i1D3
InChIKeySJEAJGCSXRAFMI-FIBGUPNXSA-N
MW400.52 g/mol
LogP2.93
Rot. Bonds4

About 4-[2-(2-azaspiro[3.3]heptan-2-yl)-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-(2-azaspiro[3.3]heptan-2-yl)-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 153396305) has the molecular formula C21H23N3O3S and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[2-(2-azaspiro[3.3]heptan-2-yl)-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-(2-azaspiro[3.3]heptan-2-yl)-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID153396305
Molecular FormulaC21H23N3O3S
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC Name4-[2-(2-azaspiro[3.3]heptan-2-yl)-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
SMILES[2H]C([2H])([2H])n1cc(-c2cc(S(C)(=O)=O)ccc2N2CC3(CCC3)C2)c2cc[nH]c2c1=O
InChIInChI=1S/C21H23N3O3S/c1-23-11-17(15-6-9-22-19(15)20(23)25)16-10-14(28(2,26)27)4-5-18(16)24-12-21(13-24)7-3-8-21/h4-6,9-11,22H,3,7-8,12-13H2,1-2H3/i1D3
InChIKeySJEAJGCSXRAFMI-FIBGUPNXSA-N
XLogP2.93
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-azaspiro[3.3]heptan-2-yl)-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-(2-azaspiro[3.3]heptan-2-yl)-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one (CID 153396305) is 4-[2-(2-azaspiro[3.3]heptan-2-yl)-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-(2-azaspiro[3.3]heptan-2-yl)-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-(2-azaspiro[3.3]heptan-2-yl)-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one is [2H]C([2H])([2H])n1cc(-c2cc(S(C)(=O)=O)ccc2N2CC3(CCC3)C2)c2cc[nH]c2c1=O.
What is the InChIKey of 4-[2-(2-azaspiro[3.3]heptan-2-yl)-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is SJEAJGCSXRAFMI-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-23-11-17(15-6-9-22-19(15)20(23)25)16-10-14(28(2,26)27)4-5-18(16)24-12-21(13-24)7-3-8-21/h4-6,9-11,22H,3,7-8,12-13H2,1-2H3/i1D3.
What are the key properties of 4-[2-(2-azaspiro[3.3]heptan-2-yl)-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-(2-azaspiro[3.3]heptan-2-yl)-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 400.52 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-azaspiro[3.3]heptan-2-yl)-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 153396305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).