1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide

C21H16F3N5O2S — CID 164617079

About 1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide

1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide (PubChem CID 164617079) has the molecular formula C21H16F3N5O2S and a molecular weight of 459.45 g/mol. Its IUPAC name is 1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide.

Molecular Properties

• Compound Name: 1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide
• PubChem CID: 164617079
• Molecular Formula: C21H16F3N5O2S
• Molecular Weight: 459.45 g/mol
• Exact Mass: 459.10
• IUPAC Name: 1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide
• SMILES: CNC(=O)c1ccc2c(c1)CC1(C2)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C
• InChI: InChI=1S/C21H16F3N5O2S/c1-26-17(30)11-3-4-12-7-20(8-13(12)5-11)18(31)29(19(32)28(20)2)14-6-15(21(22,23)24)16(9-25)27-10-14/h3-6,10H,7-8H2,1-2H3,(H,26,30)
• InChIKey: DJLIYOROHHWHGX-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 89.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.45
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide?

The IUPAC name of 1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide (CID 164617079) is 1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide.

What is the SMILES notation for 1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide?

The canonical SMILES for 1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide is CNC(=O)c1ccc2c(c1)CC1(C2)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C.

What is the InChIKey of 1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide?

The InChIKey is DJLIYOROHHWHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2S/c1-26-17(30)11-3-4-12-7-20(8-13(12)5-11)18(31)29(19(32)28(20)2)14-6-15(21(22,23)24)16(9-25)27-10-14/h3-6,10H,7-8H2,1-2H3,(H,26,30).

What are the key properties of 1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide?

1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide has a molecular weight of 459.45 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide is sourced from PubChem (CID 164617079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).