4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,1,3,3-tetradeuterio-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide

About 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,1,3,3-tetradeuterio-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide

4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,1,3,3-tetradeuterio-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide (PubChem CID 86342611) has the molecular formula C21H15F4N5O2S and a molecular weight of 481.47 g/mol. Its IUPAC name is 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,1,3,3-tetradeuterio-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name	4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,1,3,3-tetradeuterio-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide
PubChem CID	86342611
Molecular Formula	C21H15F4N5O2S
Molecular Weight	481.47 g/mol
Exact Mass	481.11
IUPAC Name	4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,1,3,3-tetradeuterio-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide
SMILES	[2H]C1([2H])CC([2H])([2H])C12C(=O)N(c1cnc(C#N)c(C(F)(F)F)c1)C(=S)N2c1ccc(C(=O)NC)c(F)c1
InChI	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)/i5D2,6D2
InChIKey	HJBWBFZLDZWPHF-NZLXMSDQSA-N
XLogP	3.53
TPSA	89.33 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.47
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,1,3,3-tetradeuterio-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]-1,1,3,3-tetradeuterio-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide (CID 86342611) is 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,1,3,3-tetradeuterio-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]-1,1,3,3-tetradeuterio-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]-1,1,3,3-tetradeuterio-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide is [2H]C1([2H])CC([2H])([2H])C12C(=O)N(c1cnc(C#N)c(C(F)(F)F)c1)C(=S)N2c1ccc(C(=O)NC)c(F)c1.

What is the InChIKey of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,1,3,3-tetradeuterio-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide?

The InChIKey is HJBWBFZLDZWPHF-NZLXMSDQSA-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)/i5D2,6D2.

What are the key properties of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,1,3,3-tetradeuterio-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide?

4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,1,3,3-tetradeuterio-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 481.47 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]-1,1,3,3-tetradeuterio-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 86342611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).