4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one

C₂₂H₂₄F₂N₄O₃S — CID 153396251

About 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 153396251) has the molecular formula C₂₂H₂₄F₂N₄O₃S and a molecular weight of 465.54 g/mol. Its IUPAC name is 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 153396251
• Molecular Formula: C₂₂H₂₄F₂N₄O₃S
• Molecular Weight: 465.54 g/mol
• Exact Mass: 465.17
• IUPAC Name: 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: [2H]C([2H])([2H])n1cc(-c2cc(S(=O)(=O)CC)cnc2N2CCC3(CC2)CC3(F)F)c2cc[nH]c2c1=O
• InChI: InChI=1S/C22H24F2N4O3S/c1-3-32(30,31)14-10-16(17-12-27(2)20(29)18-15(17)4-7-25-18)19(26-11-14)28-8-5-21(6-9-28)13-22(21,23)24/h4,7,10-12,25H,3,5-6,8-9,13H2,1-2H3/i2D3
• InChIKey: DPCDOPRYFPSWLJ-BMSJAHLVSA-N
• XLogP: 3.35
• TPSA: 88.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.54
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one (CID 153396251) is 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one is [2H]C([2H])([2H])n1cc(-c2cc(S(=O)(=O)CC)cnc2N2CCC3(CC2)CC3(F)F)c2cc[nH]c2c1=O.

What is the InChIKey of 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is DPCDOPRYFPSWLJ-BMSJAHLVSA-N. The full InChI is InChI=1S/C22H24F2N4O3S/c1-3-32(30,31)14-10-16(17-12-27(2)20(29)18-15(17)4-7-25-18)19(26-11-14)28-8-5-21(6-9-28)13-22(21,23)24/h4,7,10-12,25H,3,5-6,8-9,13H2,1-2H3/i2D3.

What are the key properties of 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?

4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 465.54 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 153396251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153396251 — identifiers, structure, computed properties (public domain)

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