5-[5-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C25H24F3N5O3S — CID 130245903

About 5-[5-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[5-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 130245903) has the molecular formula C25H24F3N5O3S and a molecular weight of 531.56 g/mol. Its IUPAC name is 5-[5-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 130245903
• Molecular Formula: C25H24F3N5O3S
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.16
• IUPAC Name: 5-[5-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: CN(C)C1(COc2ccc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2)COC1
• InChI: InChI=1S/C25H24F3N5O3S/c1-31(2)23(13-35-14-23)15-36-18-6-4-16(5-7-18)33-22(37)32(21(34)24(33)8-3-9-24)17-10-19(25(26,27)28)20(11-29)30-12-17/h4-7,10,12H,3,8-9,13-15H2,1-2H3
• InChIKey: KMZXSJSSXLZLQY-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 81.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 5-[5-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 130245903) is 5-[5-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

What is the SMILES notation for 5-[5-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 5-[5-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is CN(C)C1(COc2ccc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2)COC1.

What is the InChIKey of 5-[5-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The InChIKey is KMZXSJSSXLZLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3S/c1-31(2)23(13-35-14-23)15-36-18-6-4-16(5-7-18)33-22(37)32(21(34)24(33)8-3-9-24)17-10-19(25(26,27)28)20(11-29)30-12-17/h4-7,10,12H,3,8-9,13-15H2,1-2H3.

What are the key properties of 5-[5-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

5-[5-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 531.56 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 130245903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).