(5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

C19H18F3N3O2 — CID 169024174

About (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

(5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (PubChem CID 169024174) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.

Molecular Properties

• Compound Name: (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
• PubChem CID: 169024174
• Molecular Formula: C19H18F3N3O2
• Molecular Weight: 377.37 g/mol
• Exact Mass: 377.14
• IUPAC Name: (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
• SMILES: CC1(C)C[C@@]2(C=C(C#N)C1=O)CCN(C(=O)c1cnccc1C(F)(F)F)C2
• InChI: InChI=1S/C19H18F3N3O2/c1-17(2)10-18(7-12(8-23)15(17)26)4-6-25(11-18)16(27)13-9-24-5-3-14(13)19(20,21)22/h3,5,7,9H,4,6,10-11H2,1-2H3/t18-/m0/s1
• InChIKey: VILKCULTPZNDIA-SFHVURJKSA-N
• XLogP: 3.38
• TPSA: 74.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.37
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?

The IUPAC name of (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (CID 169024174) is (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.

What is the SMILES notation for (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?

The canonical SMILES for (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is CC1(C)C[C@@]2(C=C(C#N)C1=O)CCN(C(=O)c1cnccc1C(F)(F)F)C2.

What is the InChIKey of (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?

The InChIKey is VILKCULTPZNDIA-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c1-17(2)10-18(7-12(8-23)15(17)26)4-6-25(11-18)16(27)13-9-24-5-3-14(13)19(20,21)22/h3,5,7,9H,4,6,10-11H2,1-2H3/t18-/m0/s1.

What are the key properties of (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?

(5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile has a molecular weight of 377.37 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is sourced from PubChem (CID 169024174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).