1-[[6-(butylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one

C₁₈H₂₀F₅N₅O — CID 15951974

About 1-[[6-(butylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one

1-[[6-(butylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one (PubChem CID 15951974) has the molecular formula C₁₈H₂₀F₅N₅O and a molecular weight of 417.38 g/mol. Its IUPAC name is 1-[[6-(butylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[[6-(butylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one
• PubChem CID: 15951974
• Molecular Formula: C₁₈H₂₀F₅N₅O
• Molecular Weight: 417.38 g/mol
• Exact Mass: 417.16
• IUPAC Name: 1-[[6-(butylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one
• SMILES: CCCCNc1ccc2nc(C(F)(F)F)c(CN3CC(C=C(F)F)CC3=O)n2n1
• InChI: InChI=1S/C18H20F5N5O/c1-2-3-6-24-14-4-5-15-25-17(18(21,22)23)12(28(15)26-14)10-27-9-11(7-13(19)20)8-16(27)29/h4-5,7,11H,2-3,6,8-10H2,1H3,(H,24,26)
• InChIKey: YXCBDBRSXOJUMC-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.38
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(butylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one?

The IUPAC name of 1-[[6-(butylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one (CID 15951974) is 1-[[6-(butylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one.

What is the SMILES notation for 1-[[6-(butylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one?

The canonical SMILES for 1-[[6-(butylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one is CCCCNc1ccc2nc(C(F)(F)F)c(CN3CC(C=C(F)F)CC3=O)n2n1.

What is the InChIKey of 1-[[6-(butylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one?

The InChIKey is YXCBDBRSXOJUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F5N5O/c1-2-3-6-24-14-4-5-15-25-17(18(21,22)23)12(28(15)26-14)10-27-9-11(7-13(19)20)8-16(27)29/h4-5,7,11H,2-3,6,8-10H2,1H3,(H,24,26).

What are the key properties of 1-[[6-(butylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one?

1-[[6-(butylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one has a molecular weight of 417.38 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(butylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one is sourced from PubChem (CID 15951974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15951974 — identifiers, structure, computed properties (public domain)

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