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

C25H22F4N6O2S — CID 134373067

About 5-[5-[3-fluoro-4-[2-(2-methyl-1,5-dihydropyrazol-3-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-(2-methyl-1,5-dihydropyrazol-3-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 134373067) has the molecular formula C25H22F4N6O2S and a molecular weight of 546.55 g/mol. Its IUPAC name is 5-[5-[3-fluoro-4-[2-(2-methyl-1,5-dihydropyrazol-3-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-(2-methyl-1,5-dihydropyrazol-3-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 134373067
• Molecular Formula: C25H22F4N6O2S
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.15
• IUPAC Name: 5-[5-[3-fluoro-4-[2-(2-methyl-1,5-dihydropyrazol-3-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: CN1NCC=C1CCOc1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
• InChI: InChI=1S/C25H22F4N6O2S/c1-33-15(5-9-32-33)6-10-37-21-4-3-16(12-19(21)26)35-23(38)34(22(36)24(35)7-2-8-24)17-11-18(25(27,28)29)20(13-30)31-14-17/h3-5,11-12,14,32H,2,6-10H2,1H3
• InChIKey: CKRWYQRVLSVSSF-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 84.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
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-(2-methyl-1,5-dihydropyrazol-3-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-(2-methyl-1,5-dihydropyrazol-3-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 134373067) is 5-[5-[3-fluoro-4-[2-(2-methyl-1,5-dihydropyrazol-3-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-(2-methyl-1,5-dihydropyrazol-3-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-(2-methyl-1,5-dihydropyrazol-3-yl)ethoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is CN1NCC=C1CCOc1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F.

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

The InChIKey is CKRWYQRVLSVSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N6O2S/c1-33-15(5-9-32-33)6-10-37-21-4-3-16(12-19(21)26)35-23(38)34(22(36)24(35)7-2-8-24)17-11-18(25(27,28)29)20(13-30)31-14-17/h3-5,11-12,14,32H,2,6-10H2,1H3.

What are the key properties of 5-[5-[3-fluoro-4-[2-(2-methyl-1,5-dihydropyrazol-3-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-(2-methyl-1,5-dihydropyrazol-3-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 546.55 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-fluoro-4-[2-(2-methyl-1,5-dihydropyrazol-3-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 134373067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).