2-(2-methylprop-1-enylimino)-1-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-(triazol-2-yl)but-3-en-1-one

C21H25F3N8O — CID 134503452

About 2-(2-methylprop-1-enylimino)-1-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-(triazol-2-yl)but-3-en-1-one

2-(2-methylprop-1-enylimino)-1-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-(triazol-2-yl)but-3-en-1-one (PubChem CID 134503452) has the molecular formula C21H25F3N8O and a molecular weight of 462.48 g/mol. Its IUPAC name is 2-(2-methylprop-1-enylimino)-1-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-(triazol-2-yl)but-3-en-1-one.

Molecular Properties

• Compound Name: 2-(2-methylprop-1-enylimino)-1-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-(triazol-2-yl)but-3-en-1-one
• PubChem CID: 134503452
• Molecular Formula: C21H25F3N8O
• Molecular Weight: 462.48 g/mol
• Exact Mass: 462.21
• IUPAC Name: 2-(2-methylprop-1-enylimino)-1-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-(triazol-2-yl)but-3-en-1-one
• SMILES: C=C(/C(=N\C=C(C)C)C(=O)N1CCC[C@@H](Nc2cnc(C(F)(F)F)cn2)[C@@H]1C)n1nccn1
• InChI: InChI=1S/C21H25F3N8O/c1-13(2)10-27-19(15(4)32-28-7-8-29-32)20(33)31-9-5-6-16(14(31)3)30-18-12-25-17(11-26-18)21(22,23)24/h7-8,10-12,14,16H,4-6,9H2,1-3H3,(H,26,30)/b27-19+/t14-,16+/m0/s1
• InChIKey: RCELQUWRTREYPX-PYZKYCIYSA-N
• XLogP: 3.41
• TPSA: 101.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.48
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-1-enylimino)-1-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-(triazol-2-yl)but-3-en-1-one?

The IUPAC name of 2-(2-methylprop-1-enylimino)-1-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-(triazol-2-yl)but-3-en-1-one (CID 134503452) is 2-(2-methylprop-1-enylimino)-1-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-(triazol-2-yl)but-3-en-1-one.

What is the SMILES notation for 2-(2-methylprop-1-enylimino)-1-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-(triazol-2-yl)but-3-en-1-one?

The canonical SMILES for 2-(2-methylprop-1-enylimino)-1-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-(triazol-2-yl)but-3-en-1-one is C=C(/C(=N\C=C(C)C)C(=O)N1CCC[C@@H](Nc2cnc(C(F)(F)F)cn2)[C@@H]1C)n1nccn1.

What is the InChIKey of 2-(2-methylprop-1-enylimino)-1-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-(triazol-2-yl)but-3-en-1-one?

The InChIKey is RCELQUWRTREYPX-PYZKYCIYSA-N. The full InChI is InChI=1S/C21H25F3N8O/c1-13(2)10-27-19(15(4)32-28-7-8-29-32)20(33)31-9-5-6-16(14(31)3)30-18-12-25-17(11-26-18)21(22,23)24/h7-8,10-12,14,16H,4-6,9H2,1-3H3,(H,26,30)/b27-19+/t14-,16+/m0/s1.

What are the key properties of 2-(2-methylprop-1-enylimino)-1-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-(triazol-2-yl)but-3-en-1-one?

2-(2-methylprop-1-enylimino)-1-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-(triazol-2-yl)but-3-en-1-one has a molecular weight of 462.48 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylprop-1-enylimino)-1-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-3-(triazol-2-yl)but-3-en-1-one is sourced from PubChem (CID 134503452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).