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

C25H21F3N6O3S — CID 130245472

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

5-[5-[4-(4-formylpiperazine-1-carbonyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 130245472) has the molecular formula C25H21F3N6O3S and a molecular weight of 542.54 g/mol. Its IUPAC name is 5-[5-[4-(4-formylpiperazine-1-carbonyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[4-(4-formylpiperazine-1-carbonyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 130245472
• Molecular Formula: C25H21F3N6O3S
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.13
• IUPAC Name: 5-[5-[4-(4-formylpiperazine-1-carbonyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)N4CCN(C=O)CC4)cc3)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C25H21F3N6O3S/c26-25(27,28)19-12-18(14-30-20(19)13-29)33-22(37)24(6-1-7-24)34(23(33)38)17-4-2-16(3-5-17)21(36)32-10-8-31(15-35)9-11-32/h2-5,12,14-15H,1,6-11H2
• InChIKey: ZWUCYVBUFSSVOJ-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 100.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[5-[4-(4-formylpiperazine-1-carbonyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 130245472) is 5-[5-[4-(4-formylpiperazine-1-carbonyl)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-[4-(4-formylpiperazine-1-carbonyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 5-[5-[4-(4-formylpiperazine-1-carbonyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)N4CCN(C=O)CC4)cc3)C2=S)cc1C(F)(F)F.

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

The InChIKey is ZWUCYVBUFSSVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O3S/c26-25(27,28)19-12-18(14-30-20(19)13-29)33-22(37)24(6-1-7-24)34(23(33)38)17-4-2-16(3-5-17)21(36)32-10-8-31(15-35)9-11-32/h2-5,12,14-15H,1,6-11H2.

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

5-[5-[4-(4-formylpiperazine-1-carbonyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 542.54 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-(4-formylpiperazine-1-carbonyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 130245472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).