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

C22H22F3N3O3S — CID 153396309

IUPAC4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-fluoro-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
SMILES[2H]C([2H])([2H])n1cc(-c2cc(S(C)(=O)=O)c(F)cc2N2CCC3(CC2)CC3(F)F)c2cc[nH]c2c1=O
InChIInChI=1S/C22H22F3N3O3S/c1-27-11-15(13-3-6-26-19(13)20(27)29)14-9-18(32(2,30)31)16(23)10-17(14)28-7-4-21(5-8-28)12-22(21,24)25/h3,6,9-11,26H,4-5,7-8,12H2,1-2H3/i1D3
InChIKeyBCUXCKSEBUVBFR-FIBGUPNXSA-N
MW468.52 g/mol
LogP3.70
Rot. Bonds4

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

4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-fluoro-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 153396309) has the molecular formula C22H22F3N3O3S and a molecular weight of 468.52 g/mol. Its IUPAC name is 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-fluoro-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-fluoro-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID153396309
Molecular FormulaC22H22F3N3O3S
Molecular Weight468.52 g/mol
Exact Mass468.15
IUPAC Name4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-fluoro-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
SMILES[2H]C([2H])([2H])n1cc(-c2cc(S(C)(=O)=O)c(F)cc2N2CCC3(CC2)CC3(F)F)c2cc[nH]c2c1=O
InChIInChI=1S/C22H22F3N3O3S/c1-27-11-15(13-3-6-26-19(13)20(27)29)14-9-18(32(2,30)31)16(23)10-17(14)28-7-4-21(5-8-28)12-22(21,24)25/h3,6,9-11,26H,4-5,7-8,12H2,1-2H3/i1D3
InChIKeyBCUXCKSEBUVBFR-FIBGUPNXSA-N
XLogP3.70
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-fluoro-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one with MolForge

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Related Compounds

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CID 89656215
CID 78320816
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CID 89656146
CID 89656146
CID 89656147
CID 89656147
CID 90388309
CID 90388309
CID 89657377
CID 89657377
CID 86270831
CID 86270831
CID 155560616
CID 155560616
CID 89655884
CID 89655884
CID 89655983
CID 89655983
CID 89656149
CID 89656149
CID 89656162
CID 89656162

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-fluoro-5-methylsulfonylphenyl]-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)-4-fluoro-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one (CID 153396309) is 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-fluoro-5-methylsulfonylphenyl]-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)-4-fluoro-5-methylsulfonylphenyl]-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)-4-fluoro-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one is [2H]C([2H])([2H])n1cc(-c2cc(S(C)(=O)=O)c(F)cc2N2CCC3(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)-4-fluoro-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is BCUXCKSEBUVBFR-FIBGUPNXSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c1-27-11-15(13-3-6-26-19(13)20(27)29)14-9-18(32(2,30)31)16(23)10-17(14)28-7-4-21(5-8-28)12-22(21,24)25/h3,6,9-11,26H,4-5,7-8,12H2,1-2H3/i1D3.
What are the key properties of 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-fluoro-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-fluoro-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 468.52 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-fluoro-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 153396309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).