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

C21H15F4N5O2S — CID 24872560

💊View drug profile → apalutamide
IUPAC4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=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)
InChIKeyHJBWBFZLDZWPHF-UHFFFAOYSA-N
MW477.44 g/mol
LogP3.53
Rot. Bonds3

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

4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide (PubChem CID 24872560) has the molecular formula C21H15F4N5O2S and a molecular weight of 477.44 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-methylbenzamide.

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-methylbenzamide
PubChem CID24872560
Molecular FormulaC21H15F4N5O2S
Molecular Weight477.44 g/mol
Exact Mass477.09
IUPAC Name4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=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)
InChIKeyHJBWBFZLDZWPHF-UHFFFAOYSA-N
XLogP3.53
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

Apalutamide-d3
CID 86287624
5-[8-oxo-5-(6-oxo-1H-pyridin-3-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 130229379
5-[8-Oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 130230029
5-[1-[2-(2,4-Difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]pyridine-2-carbonitrile
CID 155550847
6-[1-[2-(2,4-Difluorophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]pyridine-3-carbonitrile
CID 155554162
1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3'-cyclopentyl-6-fluoro-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide
CID 164611726
1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-fluoro-N-methyl-5'-oxo-3'-propan-2-yl-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide
CID 164612311
1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-fluoro-N-methyl-3'-(2-methylpropyl)-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide
CID 164616970
1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide
CID 164617079
1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-fluoro-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide
CID 164618650
1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3'-cyclohexyl-6-fluoro-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide
CID 164618984
1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3'-cyclobutyl-6-fluoro-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide
CID 164620068

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-methylbenzamide?
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-methylbenzamide (CID 24872560) is 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide.
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-methylbenzamide?
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-methylbenzamide is CNC(=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-methylbenzamide?
The InChIKey is HJBWBFZLDZWPHF-UHFFFAOYSA-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).
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-methylbenzamide?
4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 477.44 g/mol, XLogP of 3.53, 3 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-methylbenzamide is sourced from PubChem (CID 24872560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).