5-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C26H26F4N6O2S — CID 87377967

About 5-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 87377967) has the molecular formula C26H26F4N6O2S and a molecular weight of 562.59 g/mol. Its IUPAC name is 5-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 87377967
• Molecular Formula: C26H26F4N6O2S
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.18
• IUPAC Name: 5-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: CN1CCN(CCOc2ccc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2F)CC1
• InChI: InChI=1S/C26H26F4N6O2S/c1-33-7-9-34(10-8-33)11-12-38-22-4-3-17(14-20(22)27)36-24(39)35(23(37)25(36)5-2-6-25)18-13-19(26(28,29)30)21(15-31)32-16-18/h3-4,13-14,16H,2,5-12H2,1H3
• InChIKey: KRFVGLPKICDNDQ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 75.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	3.80
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-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 5-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 87377967) is 5-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]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-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 5-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is CN1CCN(CCOc2ccc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2F)CC1.

What is the InChIKey of 5-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The InChIKey is KRFVGLPKICDNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N6O2S/c1-33-7-9-34(10-8-33)11-12-38-22-4-3-17(14-20(22)27)36-24(39)35(23(37)25(36)5-2-6-25)18-13-19(26(28,29)30)21(15-31)32-16-18/h3-4,13-14,16H,2,5-12H2,1H3.

What are the key properties of 5-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

5-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 562.59 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 87377967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).