N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]-2,2,2-trifluoro-N-(3-pyrrolidin-1-ylpropyl)acetamide

C28H25F7N6O2S — CID 87375228

About N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]-2,2,2-trifluoro-N-(3-pyrrolidin-1-ylpropyl)acetamide

N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]-2,2,2-trifluoro-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 87375228) has the molecular formula C28H25F7N6O2S and a molecular weight of 642.60 g/mol. Its IUPAC name is N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]-2,2,2-trifluoro-N-(3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

• Compound Name: N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]-2,2,2-trifluoro-N-(3-pyrrolidin-1-ylpropyl)acetamide
• PubChem CID: 87375228
• Molecular Formula: C28H25F7N6O2S
• Molecular Weight: 642.60 g/mol
• Exact Mass: 642.16
• IUPAC Name: N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]-2,2,2-trifluoro-N-(3-pyrrolidin-1-ylpropyl)acetamide
• SMILES: N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(N(CCCN4CCCC4)C(=O)C(F)(F)F)c(F)c3)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C28H25F7N6O2S/c29-20-14-17(5-6-22(20)39(24(43)28(33,34)35)12-4-11-38-9-1-2-10-38)41-25(44)40(23(42)26(41)7-3-8-26)18-13-19(27(30,31)32)21(15-36)37-16-18/h5-6,13-14,16H,1-4,7-12H2
• InChIKey: IIHZUOFODVLLEH-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 83.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.60
LogP ≤ 5	5.55
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 N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]-2,2,2-trifluoro-N-(3-pyrrolidin-1-ylpropyl)acetamide?

The IUPAC name of N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]-2,2,2-trifluoro-N-(3-pyrrolidin-1-ylpropyl)acetamide (CID 87375228) is N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]-2,2,2-trifluoro-N-(3-pyrrolidin-1-ylpropyl)acetamide.

What is the SMILES notation for N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]-2,2,2-trifluoro-N-(3-pyrrolidin-1-ylpropyl)acetamide?

The canonical SMILES for N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]-2,2,2-trifluoro-N-(3-pyrrolidin-1-ylpropyl)acetamide is N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(N(CCCN4CCCC4)C(=O)C(F)(F)F)c(F)c3)C2=S)cc1C(F)(F)F.

What is the InChIKey of N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]-2,2,2-trifluoro-N-(3-pyrrolidin-1-ylpropyl)acetamide?

The InChIKey is IIHZUOFODVLLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F7N6O2S/c29-20-14-17(5-6-22(20)39(24(43)28(33,34)35)12-4-11-38-9-1-2-10-38)41-25(44)40(23(42)26(41)7-3-8-26)18-13-19(27(30,31)32)21(15-36)37-16-18/h5-6,13-14,16H,1-4,7-12H2.

What are the key properties of N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]-2,2,2-trifluoro-N-(3-pyrrolidin-1-ylpropyl)acetamide?

N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]-2,2,2-trifluoro-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 642.60 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]-2,2,2-trifluoro-N-(3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 87375228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).