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

C27H28F4N6O2S — CID 154162679

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

4-[5-[4-fluoro-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 154162679) has the molecular formula C27H28F4N6O2S and a molecular weight of 576.62 g/mol. Its IUPAC name is 4-[5-[4-fluoro-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[5-[4-fluoro-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 154162679
• Molecular Formula: C27H28F4N6O2S
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.19
• IUPAC Name: 4-[5-[4-fluoro-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: CN1CCN(CCCOc2cc(N3C(=S)N(c4ccnc(C#N)c4C(F)(F)F)C(=O)C34CCC4)ccc2F)CC1
• InChI: InChI=1S/C27H28F4N6O2S/c1-34-11-13-35(14-12-34)10-3-15-39-22-16-18(4-5-19(22)28)37-25(40)36(24(38)26(37)7-2-8-26)21-6-9-33-20(17-32)23(21)27(29,30)31/h4-6,9,16H,2-3,7-8,10-15H2,1H3
• InChIKey: JNSJSWIDDMVRME-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 75.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[5-[4-fluoro-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 154162679) is 4-[5-[4-fluoro-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

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

The canonical SMILES for 4-[5-[4-fluoro-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is CN1CCN(CCCOc2cc(N3C(=S)N(c4ccnc(C#N)c4C(F)(F)F)C(=O)C34CCC4)ccc2F)CC1.

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

The InChIKey is JNSJSWIDDMVRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N6O2S/c1-34-11-13-35(14-12-34)10-3-15-39-22-16-18(4-5-19(22)28)37-25(40)36(24(38)26(37)7-2-8-26)21-6-9-33-20(17-32)23(21)27(29,30)31/h4-6,9,16H,2-3,7-8,10-15H2,1H3.

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

4-[5-[4-fluoro-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 576.62 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-fluoro-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 154162679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).