4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate

C24H20F3N6O3S- — CID 150823430

About 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate

4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate (PubChem CID 150823430) has the molecular formula C24H20F3N6O3S- and a molecular weight of 529.52 g/mol. Its IUPAC name is 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 150823430
• Molecular Formula: C24H20F3N6O3S-
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.13
• IUPAC Name: 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate
• SMILES: N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(N4CCN(C(=O)[O-])CC4)cc3)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C24H21F3N6O3S/c25-24(26,27)18-12-17(14-29-19(18)13-28)32-20(34)23(6-1-7-23)33(21(32)37)16-4-2-15(3-5-16)30-8-10-31(11-9-30)22(35)36/h2-5,12,14H,1,6-11H2,(H,35,36)/p-1
• InChIKey: KKKMIUBFXLXTKZ-UHFFFAOYSA-M
• XLogP: 2.50
• TPSA: 106.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate?

The IUPAC name of 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate (CID 150823430) is 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate?

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

What is the InChIKey of 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate?

The InChIKey is KKKMIUBFXLXTKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21F3N6O3S/c25-24(26,27)18-12-17(14-29-19(18)13-28)32-20(34)23(6-1-7-23)33(21(32)37)16-4-2-15(3-5-16)30-8-10-31(11-9-30)22(35)36/h2-5,12,14H,1,6-11H2,(H,35,36)/p-1.

What are the key properties of 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate?

4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 529.52 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 150823430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).