N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide

C26H27F3N4O2 — CID 155883514

About N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide

N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 155883514) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
• PubChem CID: 155883514
• Molecular Formula: C26H27F3N4O2
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.21
• IUPAC Name: N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ccc(C#CC4CC4)nc3)N2)c1
• InChI: InChI=1S/C26H27F3N4O2/c1-15(2)25(35)31-13-17-6-10-21(26(27,28)29)20(11-17)24-32-22(12-23(34)33-24)18-7-9-19(30-14-18)8-5-16-3-4-16/h6-7,9-11,14-16,22,24,32H,3-4,12-13H2,1-2H3,(H,31,35)(H,33,34)
• InChIKey: YXXFDSJQEOMEPL-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?

The IUPAC name of N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (CID 155883514) is N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

What is the SMILES notation for N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?

The canonical SMILES for N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ccc(C#CC4CC4)nc3)N2)c1.

What is the InChIKey of N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?

The InChIKey is YXXFDSJQEOMEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c1-15(2)25(35)31-13-17-6-10-21(26(27,28)29)20(11-17)24-32-22(12-23(34)33-24)18-7-9-19(30-14-18)8-5-16-3-4-16/h6-7,9-11,14-16,22,24,32H,3-4,12-13H2,1-2H3,(H,31,35)(H,33,34).

What are the key properties of N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?

N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 484.52 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).