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

C21H15F4N5O2S — CID 164618650

IUPAC1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-fluoro-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide
SMILESCNC(=O)c1cc2c(cc1F)CC1(C2)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C
InChIInChI=1S/C21H15F4N5O2S/c1-27-17(31)13-3-10-6-20(7-11(10)4-15(13)22)18(32)30(19(33)29(20)2)12-5-14(21(23,24)25)16(8-26)28-9-12/h3-5,9H,6-7H2,1-2H3,(H,27,31)
InChIKeyGVVNCBCLKYSFQV-UHFFFAOYSA-N
MW477.44 g/mol
LogP2.57
Rot. Bonds2

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

1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-fluoro-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide (PubChem CID 164618650) has the molecular formula C21H15F4N5O2S and a molecular weight of 477.44 g/mol. Its IUPAC name is 1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-fluoro-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide.

Molecular Properties

Compound Name1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-fluoro-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide
PubChem CID164618650
Molecular FormulaC21H15F4N5O2S
Molecular Weight477.44 g/mol
Exact Mass477.09
IUPAC Name1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-fluoro-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide
SMILESCNC(=O)c1cc2c(cc1F)CC1(C2)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C
InChIInChI=1S/C21H15F4N5O2S/c1-27-17(31)13-3-10-6-20(7-11(10)4-15(13)22)18(32)30(19(33)29(20)2)12-5-14(21(23,24)25)16(8-26)28-9-12/h3-5,9H,6-7H2,1-2H3,(H,27,31)
InChIKeyGVVNCBCLKYSFQV-UHFFFAOYSA-N
XLogP2.57
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 52.57
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 1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-fluoro-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]-6-fluoro-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide (CID 164618650) is 1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-fluoro-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]-6-fluoro-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]-6-fluoro-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide is CNC(=O)c1cc2c(cc1F)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]-6-fluoro-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide?
The InChIKey is GVVNCBCLKYSFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-3-10-6-20(7-11(10)4-15(13)22)18(32)30(19(33)29(20)2)12-5-14(21(23,24)25)16(8-26)28-9-12/h3-5,9H,6-7H2,1-2H3,(H,27,31).
What are the key properties of 1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-fluoro-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide?
1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-fluoro-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide has a molecular weight of 477.44 g/mol, XLogP of 2.57, 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]-6-fluoro-N,3'-dimethyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide is sourced from PubChem (CID 164618650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).