(2S)-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

C23H19F4N5O2S — CID 164626206

IUPAC(2S)-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
SMILESCNC(=O)c1cc2c(cc1F)C[C@@]1(C2)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C(C)C
InChIInChI=1S/C23H19F4N5O2S/c1-11(2)32-21(35)31(14-6-16(23(25,26)27)18(9-28)30-10-14)20(34)22(32)7-12-4-15(19(33)29-3)17(24)5-13(12)8-22/h4-6,10-11H,7-8H2,1-3H3,(H,29,33)/t22-/m0/s1
InChIKeyVUBVBCFCFVJNCF-QFIPXVFZSA-N
MW505.50 g/mol
LogP3.35
Rot. Bonds3

About (2S)-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

(2S)-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 (PubChem CID 164626206) has the molecular formula C23H19F4N5O2S and a molecular weight of 505.50 g/mol. Its IUPAC name is (2S)-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.

Molecular Properties

Compound Name(2S)-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
PubChem CID164626206
Molecular FormulaC23H19F4N5O2S
Molecular Weight505.50 g/mol
Exact Mass505.12
IUPAC Name(2S)-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
SMILESCNC(=O)c1cc2c(cc1F)C[C@@]1(C2)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C(C)C
InChIInChI=1S/C23H19F4N5O2S/c1-11(2)32-21(35)31(14-6-16(23(25,26)27)18(9-28)30-10-14)20(34)22(32)7-12-4-15(19(33)29-3)17(24)5-13(12)8-22/h4-6,10-11H,7-8H2,1-3H3,(H,29,33)/t22-/m0/s1
InChIKeyVUBVBCFCFVJNCF-QFIPXVFZSA-N
XLogP3.35
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 53.35
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 (2S)-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?
The IUPAC name of (2S)-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 164626206) is (2S)-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.
What is the SMILES notation for (2S)-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?
The canonical SMILES for (2S)-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 is CNC(=O)c1cc2c(cc1F)C[C@@]1(C2)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C(C)C.
What is the InChIKey of (2S)-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?
The InChIKey is VUBVBCFCFVJNCF-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H19F4N5O2S/c1-11(2)32-21(35)31(14-6-16(23(25,26)27)18(9-28)30-10-14)20(34)22(32)7-12-4-15(19(33)29-3)17(24)5-13(12)8-22/h4-6,10-11H,7-8H2,1-3H3,(H,29,33)/t22-/m0/s1.
What are the key properties of (2S)-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?
(2S)-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 has a molecular weight of 505.50 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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 is sourced from PubChem (CID 164626206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).