ethyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate

C22H18F4N4O3S — CID 141476828

About ethyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate

ethyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate (PubChem CID 141476828) has the molecular formula C22H18F4N4O3S and a molecular weight of 494.47 g/mol. Its IUPAC name is ethyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: ethyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate
• PubChem CID: 141476828
• Molecular Formula: C22H18F4N4O3S
• Molecular Weight: 494.47 g/mol
• Exact Mass: 494.10
• IUPAC Name: ethyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate
• SMILES: CCOC(=O)c1ccc(N2C(S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
• InChI: InChI=1S/C22H18F4N4O3S/c1-2-33-18(31)14-5-4-12(9-16(14)23)30-20(34)29(19(32)21(30)6-3-7-21)13-8-15(22(24,25)26)17(10-27)28-11-13/h4-5,8-9,11,20,34H,2-3,6-7H2,1H3
• InChIKey: IYAQBUGHZMAAEL-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 86.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.47
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate?

The IUPAC name of ethyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate (CID 141476828) is ethyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate.

What is the SMILES notation for ethyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate?

The canonical SMILES for ethyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate is CCOC(=O)c1ccc(N2C(S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F.

What is the InChIKey of ethyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate?

The InChIKey is IYAQBUGHZMAAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O3S/c1-2-33-18(31)14-5-4-12(9-16(14)23)30-20(34)29(19(32)21(30)6-3-7-21)13-8-15(22(24,25)26)17(10-27)28-11-13/h4-5,8-9,11,20,34H,2-3,6-7H2,1H3.

What are the key properties of ethyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate?

ethyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate has a molecular weight of 494.47 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoate is sourced from PubChem (CID 141476828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).