2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide

C₂₁H₂₅F₃N₄O₂ — CID 130390081

About 2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide

2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide (PubChem CID 130390081) has the molecular formula C₂₁H₂₅F₃N₄O₂ and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide.

Molecular Properties

• Compound Name: 2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide
• PubChem CID: 130390081
• Molecular Formula: C₂₁H₂₅F₃N₄O₂
• Molecular Weight: 422.45 g/mol
• Exact Mass: 422.19
• IUPAC Name: 2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide
• SMILES: [H]/N=C(\C(=O)NCC)C1=C(C=C)C(=O)N(C(C)c2cnc(CCC(F)(F)F)c(C)c2)C1
• InChI: InChI=1S/C21H25F3N4O2/c1-5-15-16(18(25)19(29)26-6-2)11-28(20(15)30)13(4)14-9-12(3)17(27-10-14)7-8-21(22,23)24/h5,9-10,13,25H,1,6-8,11H2,2-4H3,(H,26,29)/b25-18-
• InChIKey: XHTPNNKARXVGSE-BWAHOGKJSA-N
• XLogP: 3.43
• TPSA: 86.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.45
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide?

The IUPAC name of 2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide (CID 130390081) is 2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide.

What is the SMILES notation for 2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide?

The canonical SMILES for 2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide is [H]/N=C(\C(=O)NCC)C1=C(C=C)C(=O)N(C(C)c2cnc(CCC(F)(F)F)c(C)c2)C1.

What is the InChIKey of 2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide?

The InChIKey is XHTPNNKARXVGSE-BWAHOGKJSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-5-15-16(18(25)19(29)26-6-2)11-28(20(15)30)13(4)14-9-12(3)17(27-10-14)7-8-21(22,23)24/h5,9-10,13,25H,1,6-8,11H2,2-4H3,(H,26,29)/b25-18-.

What are the key properties of 2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide?

2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide has a molecular weight of 422.45 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-ethenyl-1-[1-[5-methyl-6-(3,3,3-trifluoropropyl)-3-pyridinyl]ethyl]-5-oxo-2H-pyrrol-3-yl]-N-ethyl-2-iminoacetamide is sourced from PubChem (CID 130390081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130390081 — identifiers, structure, computed properties (public domain)

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