4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-6-fluoro-N,6-dimethylcyclohexa-2,4-diene-1-carboxamide

C22H19F4N5O2S — CID 162572003

About 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-6-fluoro-N,6-dimethylcyclohexa-2,4-diene-1-carboxamide

4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-6-fluoro-N,6-dimethylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 162572003) has the molecular formula C22H19F4N5O2S and a molecular weight of 493.49 g/mol. Its IUPAC name is 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-6-fluoro-N,6-dimethylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-6-fluoro-N,6-dimethylcyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 162572003
• Molecular Formula: C22H19F4N5O2S
• Molecular Weight: 493.49 g/mol
• Exact Mass: 493.12
• IUPAC Name: 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-6-fluoro-N,6-dimethylcyclohexa-2,4-diene-1-carboxamide
• SMILES: CNC(=O)C1C=CC(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)=CC1(C)F
• InChI: InChI=1S/C22H19F4N5O2S/c1-20(23)9-12(4-5-14(20)17(32)28-2)31-19(34)30(18(33)21(31)6-3-7-21)13-8-15(22(24,25)26)16(10-27)29-11-13/h4-5,8-9,11,14H,3,6-7H2,1-2H3,(H,28,32)
• InChIKey: ZQWMMFKRPKGHQQ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 89.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.49
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-6-fluoro-N,6-dimethylcyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-6-fluoro-N,6-dimethylcyclohexa-2,4-diene-1-carboxamide (CID 162572003) is 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-6-fluoro-N,6-dimethylcyclohexa-2,4-diene-1-carboxamide.

What is the SMILES notation for 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-6-fluoro-N,6-dimethylcyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-6-fluoro-N,6-dimethylcyclohexa-2,4-diene-1-carboxamide is CNC(=O)C1C=CC(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)=CC1(C)F.

What is the InChIKey of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-6-fluoro-N,6-dimethylcyclohexa-2,4-diene-1-carboxamide?

The InChIKey is ZQWMMFKRPKGHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O2S/c1-20(23)9-12(4-5-14(20)17(32)28-2)31-19(34)30(18(33)21(31)6-3-7-21)13-8-15(22(24,25)26)16(10-27)29-11-13/h4-5,8-9,11,14H,3,6-7H2,1-2H3,(H,28,32).

What are the key properties of 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-6-fluoro-N,6-dimethylcyclohexa-2,4-diene-1-carboxamide?

4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-6-fluoro-N,6-dimethylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 493.49 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-6-fluoro-N,6-dimethylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 162572003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).