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

C21H15F4N5O2S — CID 86342609

IUPAC4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,5-dideuterio-2-fluoro-N-methylbenzamide
SMILES[2H]c1cc(C(=O)NC)c(F)c([2H])c1N1C(=S)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=O)C12CCC2
InChIInChI=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)/i3D,8D
InChIKeyHJBWBFZLDZWPHF-IVMPHTLKSA-N
MW479.46 g/mol
LogP3.53
Rot. Bonds3

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

4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,5-dideuterio-2-fluoro-N-methylbenzamide (PubChem CID 86342609) has the molecular formula C21H15F4N5O2S and a molecular weight of 479.46 g/mol. Its IUPAC name is 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,5-dideuterio-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,5-dideuterio-2-fluoro-N-methylbenzamide
PubChem CID86342609
Molecular FormulaC21H15F4N5O2S
Molecular Weight479.46 g/mol
Exact Mass479.10
IUPAC Name4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,5-dideuterio-2-fluoro-N-methylbenzamide
SMILES[2H]c1cc(C(=O)NC)c(F)c([2H])c1N1C(=S)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=O)C12CCC2
InChIInChI=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)/i3D,8D
InChIKeyHJBWBFZLDZWPHF-IVMPHTLKSA-N
XLogP3.53
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 53.53
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-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,5-dideuterio-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,5-dideuterio-2-fluoro-N-methylbenzamide (CID 86342609) is 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,5-dideuterio-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,5-dideuterio-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,5-dideuterio-2-fluoro-N-methylbenzamide is [2H]c1cc(C(=O)NC)c(F)c([2H])c1N1C(=S)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=O)C12CCC2.
What is the InChIKey of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,5-dideuterio-2-fluoro-N-methylbenzamide?
The InChIKey is HJBWBFZLDZWPHF-IVMPHTLKSA-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)/i3D,8D.
What are the key properties of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,5-dideuterio-2-fluoro-N-methylbenzamide?
4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,5-dideuterio-2-fluoro-N-methylbenzamide has a molecular weight of 479.46 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]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,5-dideuterio-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 86342609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).