5-[5-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C25H23F4N5O2S — CID 130246025

About 5-[5-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[5-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 130246025) has the molecular formula C25H23F4N5O2S and a molecular weight of 533.55 g/mol. Its IUPAC name is 5-[5-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 130246025
• Molecular Formula: C25H23F4N5O2S
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.15
• IUPAC Name: 5-[5-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: CN1CC[C@H](Oc2ccc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2)[C@H](F)C1
• InChI: InChI=1S/C25H23F4N5O2S/c1-32-10-7-21(19(26)14-32)36-17-5-3-15(4-6-17)34-23(37)33(22(35)24(34)8-2-9-24)16-11-18(25(27,28)29)20(12-30)31-13-16/h3-6,11,13,19,21H,2,7-10,14H2,1H3/t19-,21+/m1/s1
• InChIKey: MTKACOSYTLSLJU-CTNGQTDRSA-N
• XLogP: 4.45
• TPSA: 72.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[5-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 130246025) is 5-[5-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-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-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 5-[5-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is CN1CC[C@H](Oc2ccc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2)[C@H](F)C1.

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

The InChIKey is MTKACOSYTLSLJU-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H23F4N5O2S/c1-32-10-7-21(19(26)14-32)36-17-5-3-15(4-6-17)34-23(37)33(22(35)24(34)8-2-9-24)16-11-18(25(27,28)29)20(12-30)31-13-16/h3-6,11,13,19,21H,2,7-10,14H2,1H3/t19-,21+/m1/s1.

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

5-[5-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 533.55 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 130246025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).