5-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxypentanamide

C27H24F4N8O3S — CID 177295497

About 5-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxypentanamide

5-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxypentanamide (PubChem CID 177295497) has the molecular formula C27H24F4N8O3S and a molecular weight of 616.60 g/mol. Its IUPAC name is 5-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxypentanamide.

Molecular Properties

• Compound Name: 5-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxypentanamide
• PubChem CID: 177295497
• Molecular Formula: C27H24F4N8O3S
• Molecular Weight: 616.60 g/mol
• Exact Mass: 616.16
• IUPAC Name: 5-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxypentanamide
• SMILES: N#Cc1ncc(N2C(=O)C3(CCC3)N(Cc3ccc(-c4cn(CCCCC(=O)NO)nn4)cc3F)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C27H24F4N8O3S/c28-20-10-16(22-15-37(36-34-22)9-2-1-4-23(40)35-42)5-6-17(20)14-38-25(43)39(24(41)26(38)7-3-8-26)18-11-19(27(29,30)31)21(12-32)33-13-18/h5-6,10-11,13,15,42H,1-4,7-9,14H2,(H,35,40)
• InChIKey: RGDSMMXWJJQHKQ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 140.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.60
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxypentanamide?

The IUPAC name of 5-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxypentanamide (CID 177295497) is 5-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxypentanamide.

What is the SMILES notation for 5-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxypentanamide?

The canonical SMILES for 5-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxypentanamide is N#Cc1ncc(N2C(=O)C3(CCC3)N(Cc3ccc(-c4cn(CCCCC(=O)NO)nn4)cc3F)C2=S)cc1C(F)(F)F.

What is the InChIKey of 5-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxypentanamide?

The InChIKey is RGDSMMXWJJQHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N8O3S/c28-20-10-16(22-15-37(36-34-22)9-2-1-4-23(40)35-42)5-6-17(20)14-38-25(43)39(24(41)26(38)7-3-8-26)18-11-19(27(29,30)31)21(12-32)33-13-18/h5-6,10-11,13,15,42H,1-4,7-9,14H2,(H,35,40).

What are the key properties of 5-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxypentanamide?

5-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxypentanamide has a molecular weight of 616.60 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-hydroxypentanamide is sourced from PubChem (CID 177295497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).