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

C25H23F4N5O3S — CID 154198843

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

4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 154198843) has the molecular formula C25H23F4N5O3S and a molecular weight of 549.55 g/mol. Its IUPAC name is 4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 154198843
• Molecular Formula: C25H23F4N5O3S
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.15
• IUPAC Name: 4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: N#Cc1nccc(N2C(=O)C3(CCC3)N(c3ccc(OCCN4CCOCC4)c(F)c3)C2=S)c1C(F)(F)F
• InChI: InChI=1S/C25H23F4N5O3S/c26-17-14-16(2-3-20(17)37-13-10-32-8-11-36-12-9-32)34-23(38)33(22(35)24(34)5-1-6-24)19-4-7-31-18(15-30)21(19)25(27,28)29/h2-4,7,14H,1,5-6,8-13H2
• InChIKey: UEDPJEGIWPKASB-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 81.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	3.88
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 4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 154198843) is 4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)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-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1nccc(N2C(=O)C3(CCC3)N(c3ccc(OCCN4CCOCC4)c(F)c3)C2=S)c1C(F)(F)F.

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

The InChIKey is UEDPJEGIWPKASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5O3S/c26-17-14-16(2-3-20(17)37-13-10-32-8-11-36-12-9-32)34-23(38)33(22(35)24(34)5-1-6-24)19-4-7-31-18(15-30)21(19)25(27,28)29/h2-4,7,14H,1,5-6,8-13H2.

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

4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 549.55 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 154198843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).