(5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C19H25F3N4O3 — CID 155852095

About (5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

(5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155852095) has the molecular formula C19H25F3N4O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is (5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155852095
• Molecular Formula: C19H25F3N4O3
• Molecular Weight: 414.43 g/mol
• Exact Mass: 414.19
• IUPAC Name: (5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
• SMILES: C=CCN1CC[C@]2(CN(c3ncc(CC)cn3)C[C@H]2C)C1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H24N4O.C2HF3O2/c1-4-7-20-8-6-17(15(20)22)12-21(11-13(17)3)16-18-9-14(5-2)10-19-16;3-2(4,5)1(6)7/h4,9-10,13H,1,5-8,11-12H2,2-3H3;(H,6,7)/t13-,17-;/m1./s1
• InChIKey: CTLJBRZFIWQTSH-UFIUYGHPSA-N
• XLogP: 2.53
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.43
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 155852095) is (5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for (5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is C=CCN1CC[C@]2(CN(c3ncc(CC)cn3)C[C@H]2C)C1=O.O=C(O)C(F)(F)F.

What is the InChIKey of (5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is CTLJBRZFIWQTSH-UFIUYGHPSA-N. The full InChI is InChI=1S/C17H24N4O.C2HF3O2/c1-4-7-20-8-6-17(15(20)22)12-21(11-13(17)3)16-18-9-14(5-2)10-19-16;3-2(4,5)1(6)7/h4,9-10,13H,1,5-8,11-12H2,2-3H3;(H,6,7)/t13-,17-;/m1./s1.

What are the key properties of (5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

(5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 414.43 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).