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

C18H20F5N5O — CID 15951974

IUPAC1-[[6-(butylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one
SMILESCCCCNc1ccc2nc(C(F)(F)F)c(CN3CC(C=C(F)F)CC3=O)n2n1
InChIInChI=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)
InChIKeyYXCBDBRSXOJUMC-UHFFFAOYSA-N
MW417.38 g/mol
LogP4.09
Rot. Bonds7

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 Name1-[[6-(butylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one
PubChem CID15951974
Molecular FormulaC18H20F5N5O
Molecular Weight417.38 g/mol
Exact Mass417.16
IUPAC Name1-[[6-(butylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one
SMILESCCCCNc1ccc2nc(C(F)(F)F)c(CN3CC(C=C(F)F)CC3=O)n2n1
InChIInChI=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)
InChIKeyYXCBDBRSXOJUMC-UHFFFAOYSA-N
XLogP4.09
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).