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

C24H27F2N3O3S — CID 153396258

IUPAC4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-propan-2-ylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
SMILES[2H]C([2H])([2H])n1cc(-c2cc(S(=O)(=O)C(C)C)ccc2N2CCC3(CC2)CC3(F)F)c2cc[nH]c2c1=O
InChIInChI=1S/C24H27F2N3O3S/c1-15(2)33(31,32)16-4-5-20(29-10-7-23(8-11-29)14-24(23,25)26)18(12-16)19-13-28(3)22(30)21-17(19)6-9-27-21/h4-6,9,12-13,15,27H,7-8,10-11,14H2,1-3H3/i3D3
InChIKeyATUVXQRWHNMBJV-HPRDVNIFSA-N
MW478.58 g/mol
LogP4.34
Rot. Bonds5

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

4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-propan-2-ylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 153396258) has the molecular formula C24H27F2N3O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-propan-2-ylsulfonylphenyl]-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)-5-propan-2-ylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID153396258
Molecular FormulaC24H27F2N3O3S
Molecular Weight478.58 g/mol
Exact Mass478.19
IUPAC Name4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-propan-2-ylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
SMILES[2H]C([2H])([2H])n1cc(-c2cc(S(=O)(=O)C(C)C)ccc2N2CCC3(CC2)CC3(F)F)c2cc[nH]c2c1=O
InChIInChI=1S/C24H27F2N3O3S/c1-15(2)33(31,32)16-4-5-20(29-10-7-23(8-11-29)14-24(23,25)26)18(12-16)19-13-28(3)22(30)21-17(19)6-9-27-21/h4-6,9,12-13,15,27H,7-8,10-11,14H2,1-3H3/i3D3
InChIKeyATUVXQRWHNMBJV-HPRDVNIFSA-N
XLogP4.34
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-propan-2-ylsulfonylphenyl]-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-propan-2-ylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one (CID 153396258) is 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-propan-2-ylsulfonylphenyl]-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-propan-2-ylsulfonylphenyl]-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-propan-2-ylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one is [2H]C([2H])([2H])n1cc(-c2cc(S(=O)(=O)C(C)C)ccc2N2CCC3(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-propan-2-ylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is ATUVXQRWHNMBJV-HPRDVNIFSA-N. The full InChI is InChI=1S/C24H27F2N3O3S/c1-15(2)33(31,32)16-4-5-20(29-10-7-23(8-11-29)14-24(23,25)26)18(12-16)19-13-28(3)22(30)21-17(19)6-9-27-21/h4-6,9,12-13,15,27H,7-8,10-11,14H2,1-3H3/i3D3.
What are the key properties of 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-propan-2-ylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-propan-2-ylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 478.58 g/mol, XLogP of 4.34, 5 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)-5-propan-2-ylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 153396258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).