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

C23H17F4N5O2S — CID 164624304

IUPAC1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3'-cyclopropyl-6-fluoro-N-methyl-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)N1C1CC1
InChIInChI=1S/C23H17F4N5O2S/c1-29-19(33)15-4-11-7-22(8-12(11)5-17(15)24)20(34)31(21(35)32(22)13-2-3-13)14-6-16(23(25,26)27)18(9-28)30-10-14/h4-6,10,13H,2-3,7-8H2,1H3,(H,29,33)
InChIKeyHZOGAMMPPUPHGK-UHFFFAOYSA-N
MW503.48 g/mol
LogP3.10
Rot. Bonds3

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

1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3'-cyclopropyl-6-fluoro-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide (PubChem CID 164624304) has the molecular formula C23H17F4N5O2S and a molecular weight of 503.48 g/mol. Its IUPAC name is 1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3'-cyclopropyl-6-fluoro-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide.

Molecular Properties

Compound Name1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3'-cyclopropyl-6-fluoro-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide
PubChem CID164624304
Molecular FormulaC23H17F4N5O2S
Molecular Weight503.48 g/mol
Exact Mass503.10
IUPAC Name1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3'-cyclopropyl-6-fluoro-N-methyl-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)N1C1CC1
InChIInChI=1S/C23H17F4N5O2S/c1-29-19(33)15-4-11-7-22(8-12(11)5-17(15)24)20(34)31(21(35)32(22)13-2-3-13)14-6-16(23(25,26)27)18(9-28)30-10-14/h4-6,10,13H,2-3,7-8H2,1H3,(H,29,33)
InChIKeyHZOGAMMPPUPHGK-UHFFFAOYSA-N
XLogP3.10
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 53.10
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]-3'-cyclopropyl-6-fluoro-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide?
The IUPAC name of 1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3'-cyclopropyl-6-fluoro-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide (CID 164624304) is 1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3'-cyclopropyl-6-fluoro-N-methyl-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]-3'-cyclopropyl-6-fluoro-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide?
The canonical SMILES for 1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3'-cyclopropyl-6-fluoro-N-methyl-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)N1C1CC1.
What is the InChIKey of 1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3'-cyclopropyl-6-fluoro-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide?
The InChIKey is HZOGAMMPPUPHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O2S/c1-29-19(33)15-4-11-7-22(8-12(11)5-17(15)24)20(34)31(21(35)32(22)13-2-3-13)14-6-16(23(25,26)27)18(9-28)30-10-14/h4-6,10,13H,2-3,7-8H2,1H3,(H,29,33).
What are the key properties of 1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3'-cyclopropyl-6-fluoro-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide?
1'-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3'-cyclopropyl-6-fluoro-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide has a molecular weight of 503.48 g/mol, XLogP of 3.10, 3 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]-3'-cyclopropyl-6-fluoro-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide is sourced from PubChem (CID 164624304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).