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

C20H16FN5O2S — CID 164626252

IUPAC4-[7-(6-cyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)nc3)C(=O)C23CCC3)cc1F
InChIInChI=1S/C20H16FN5O2S/c1-23-17(27)15-6-5-13(9-16(15)21)26-19(29)25(18(28)20(26)7-2-8-20)14-4-3-12(10-22)24-11-14/h3-6,9,11H,2,7-8H2,1H3,(H,23,27)
InChIKeyWOKBTIIFDINVHA-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.51
Rot. Bonds3

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

4-[7-(6-cyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide (PubChem CID 164626252) has the molecular formula C20H16FN5O2S and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-[7-(6-cyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[7-(6-cyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide
PubChem CID164626252
Molecular FormulaC20H16FN5O2S
Molecular Weight409.45 g/mol
Exact Mass409.10
IUPAC Name4-[7-(6-cyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)nc3)C(=O)C23CCC3)cc1F
InChIInChI=1S/C20H16FN5O2S/c1-23-17(27)15-6-5-13(9-16(15)21)26-19(29)25(18(28)20(26)7-2-8-20)14-4-3-12(10-22)24-11-14/h3-6,9,11H,2,7-8H2,1H3,(H,23,27)
InChIKeyWOKBTIIFDINVHA-UHFFFAOYSA-N
XLogP2.51
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.51
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 4-[7-(6-cyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[7-(6-cyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide (CID 164626252) is 4-[7-(6-cyano-3-pyridinyl)-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-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[7-(6-cyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)nc3)C(=O)C23CCC3)cc1F.
What is the InChIKey of 4-[7-(6-cyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide?
The InChIKey is WOKBTIIFDINVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2S/c1-23-17(27)15-6-5-13(9-16(15)21)26-19(29)25(18(28)20(26)7-2-8-20)14-4-3-12(10-22)24-11-14/h3-6,9,11H,2,7-8H2,1H3,(H,23,27).
What are the key properties of 4-[7-(6-cyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide?
4-[7-(6-cyano-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 409.45 g/mol, XLogP of 2.51, 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-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 164626252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).