4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(trideuteriomethyl)benzamide

C21H15F4N5O2S — CID 86287624

IUPAC4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])NC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
InChIInChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)/i1D3
InChIKeyHJBWBFZLDZWPHF-FIBGUPNXSA-N
MW480.46 g/mol
LogP3.53
Rot. Bonds4

About 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(trideuteriomethyl)benzamide

4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(trideuteriomethyl)benzamide (PubChem CID 86287624) has the molecular formula C21H15F4N5O2S and a molecular weight of 480.46 g/mol. Its IUPAC name is 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(trideuteriomethyl)benzamide.

Molecular Properties

Compound Name4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(trideuteriomethyl)benzamide
PubChem CID86287624
Molecular FormulaC21H15F4N5O2S
Molecular Weight480.46 g/mol
Exact Mass480.11
IUPAC Name4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])NC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
InChIInChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)/i1D3
InChIKeyHJBWBFZLDZWPHF-FIBGUPNXSA-N
XLogP3.53
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(trideuteriomethyl)benzamide?
The IUPAC name of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(trideuteriomethyl)benzamide (CID 86287624) is 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(trideuteriomethyl)benzamide.
What is the SMILES notation for 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(trideuteriomethyl)benzamide?
The canonical SMILES for 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(trideuteriomethyl)benzamide is [2H]C([2H])([2H])NC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F.
What is the InChIKey of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(trideuteriomethyl)benzamide?
The InChIKey is HJBWBFZLDZWPHF-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)/i1D3.
What are the key properties of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(trideuteriomethyl)benzamide?
4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(trideuteriomethyl)benzamide has a molecular weight of 480.46 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(trideuteriomethyl)benzamide is sourced from PubChem (CID 86287624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).