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

C24H21F4N5O3S — CID 53372298

IUPAC4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
InChIInChI=1S/C24H21F4N5O3S/c1-31(8-9-36-2)20(34)16-5-4-14(11-18(16)25)33-22(37)32(21(35)23(33)6-3-7-23)15-10-17(24(26,27)28)19(12-29)30-13-15/h4-5,10-11,13H,3,6-9H2,1-2H3
InChIKeyDSOHEDKSYJTFLO-UHFFFAOYSA-N
MW535.52 g/mol
LogP3.89
Rot. Bonds6

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

4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-methoxyethyl)-N-methylbenzamide (PubChem CID 53372298) has the molecular formula C24H21F4N5O3S and a molecular weight of 535.52 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]-2-fluoro-N-(2-methoxyethyl)-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]-2-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
PubChem CID53372298
Molecular FormulaC24H21F4N5O3S
Molecular Weight535.52 g/mol
Exact Mass535.13
IUPAC Name4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
InChIInChI=1S/C24H21F4N5O3S/c1-31(8-9-36-2)20(34)16-5-4-14(11-18(16)25)33-22(37)32(21(35)23(33)6-3-7-23)15-10-17(24(26,27)28)19(12-29)30-13-15/h4-5,10-11,13H,3,6-9H2,1-2H3
InChIKeyDSOHEDKSYJTFLO-UHFFFAOYSA-N
XLogP3.89
TPSA89.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]-2-fluoro-N-(2-methoxyethyl)-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]-2-fluoro-N-(2-methoxyethyl)-N-methylbenzamide (CID 53372298) is 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-methoxyethyl)-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]-2-fluoro-N-(2-methoxyethyl)-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]-2-fluoro-N-(2-methoxyethyl)-N-methylbenzamide is COCCN(C)C(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F.
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]-2-fluoro-N-(2-methoxyethyl)-N-methylbenzamide?
The InChIKey is DSOHEDKSYJTFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O3S/c1-31(8-9-36-2)20(34)16-5-4-14(11-18(16)25)33-22(37)32(21(35)23(33)6-3-7-23)15-10-17(24(26,27)28)19(12-29)30-13-15/h4-5,10-11,13H,3,6-9H2,1-2H3.
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]-2-fluoro-N-(2-methoxyethyl)-N-methylbenzamide?
4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-methoxyethyl)-N-methylbenzamide has a molecular weight of 535.52 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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]-2-fluoro-N-(2-methoxyethyl)-N-methylbenzamide is sourced from PubChem (CID 53372298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).