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

C26H31FN6O2S — CID 141476847

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

5-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 141476847) has the molecular formula C26H31FN6O2S and a molecular weight of 510.64 g/mol. Its IUPAC name is 5-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile
• PubChem CID: 141476847
• Molecular Formula: C26H31FN6O2S
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.22
• IUPAC Name: 5-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile
• SMILES: Cc1cc(N2C(=O)C3(CCC3)N(c3ccc(OCCN4CCN(C)CC4)c(F)c3)C2S)cnc1C#N
• InChI: InChI=1S/C26H31FN6O2S/c1-18-14-20(17-29-22(18)16-28)32-24(34)26(6-3-7-26)33(25(32)36)19-4-5-23(21(27)15-19)35-13-12-31-10-8-30(2)9-11-31/h4-5,14-15,17,25,36H,3,6-13H2,1-2H3
• InChIKey: MDNOBEXZCPCQBO-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile?

The IUPAC name of 5-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile (CID 141476847) is 5-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile.

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

The canonical SMILES for 5-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile is Cc1cc(N2C(=O)C3(CCC3)N(c3ccc(OCCN4CCN(C)CC4)c(F)c3)C2S)cnc1C#N.

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

The InChIKey is MDNOBEXZCPCQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O2S/c1-18-14-20(17-29-22(18)16-28)32-24(34)26(6-3-7-26)33(25(32)36)19-4-5-23(21(27)15-19)35-13-12-31-10-8-30(2)9-11-31/h4-5,14-15,17,25,36H,3,6-13H2,1-2H3.

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

5-[5-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile has a molecular weight of 510.64 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-sulfanyl-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 141476847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).