4-(2-bromo-2,2-difluoroethyl)-1-[[6-(propylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one

C17H19BrF5N5O — CID 15953072

IUPAC4-(2-bromo-2,2-difluoroethyl)-1-[[6-(propylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
SMILESCCCNc1ccc2nc(C(F)(F)F)c(CN3CC(CC(F)(F)Br)CC3=O)n2n1
InChIInChI=1S/C17H19BrF5N5O/c1-2-5-24-12-3-4-13-25-15(17(21,22)23)11(28(13)26-12)9-27-8-10(6-14(27)29)7-16(18,19)20/h3-4,10H,2,5-9H2,1H3,(H,24,26)
InChIKeyRRGCPNLONMVKRE-UHFFFAOYSA-N
MW484.27 g/mol
LogP4.30
Rot. Bonds7

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

4-(2-bromo-2,2-difluoroethyl)-1-[[6-(propylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one (PubChem CID 15953072) has the molecular formula C17H19BrF5N5O and a molecular weight of 484.27 g/mol. Its IUPAC name is 4-(2-bromo-2,2-difluoroethyl)-1-[[6-(propylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(2-bromo-2,2-difluoroethyl)-1-[[6-(propylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
PubChem CID15953072
Molecular FormulaC17H19BrF5N5O
Molecular Weight484.27 g/mol
Exact Mass483.07
IUPAC Name4-(2-bromo-2,2-difluoroethyl)-1-[[6-(propylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
SMILESCCCNc1ccc2nc(C(F)(F)F)c(CN3CC(CC(F)(F)Br)CC3=O)n2n1
InChIInChI=1S/C17H19BrF5N5O/c1-2-5-24-12-3-4-13-25-15(17(21,22)23)11(28(13)26-12)9-27-8-10(6-14(27)29)7-16(18,19)20/h3-4,10H,2,5-9H2,1H3,(H,24,26)
InChIKeyRRGCPNLONMVKRE-UHFFFAOYSA-N
XLogP4.30
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.27
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[di(propan-2-yl)amino]ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17466626
N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]cyclopentanecarboxamide
CID 134801010
4-(2,2-Difluoroethenyl)-1-[[6-(propan-2-ylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
CID 15951697
4-(2,2-Difluoroethenyl)-1-[[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
CID 15951698
1-[[2-Cyclopropyl-6-(propylamino)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one
CID 15951699
1-[[2-Cyclopropyl-6-(2-fluoroethylamino)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one
CID 15951700
1-[[2-Cyclopropyl-6-(2,2-difluoroethylamino)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one
CID 15951701
1-[[2-Cyclopropyl-6-(2,2,2-trifluoroethylamino)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one
CID 15951702
4-(2,2-Difluoroethyl)-1-[[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
CID 15951703
1-[[2-Cyclopropyl-6-(cyclopropylamino)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one
CID 15951787
1-{[6-(Butylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl}-4-(2,2-difluorovinyl)pyrrolidin-2-one
CID 15951974
1-[[6-(Cyclobutylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one
CID 15951975

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-2,2-difluoroethyl)-1-[[6-(propylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-(2-bromo-2,2-difluoroethyl)-1-[[6-(propylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one (CID 15953072) is 4-(2-bromo-2,2-difluoroethyl)-1-[[6-(propylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(2-bromo-2,2-difluoroethyl)-1-[[6-(propylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(2-bromo-2,2-difluoroethyl)-1-[[6-(propylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one is CCCNc1ccc2nc(C(F)(F)F)c(CN3CC(CC(F)(F)Br)CC3=O)n2n1.
What is the InChIKey of 4-(2-bromo-2,2-difluoroethyl)-1-[[6-(propylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is RRGCPNLONMVKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF5N5O/c1-2-5-24-12-3-4-13-25-15(17(21,22)23)11(28(13)26-12)9-27-8-10(6-14(27)29)7-16(18,19)20/h3-4,10H,2,5-9H2,1H3,(H,24,26).
What are the key properties of 4-(2-bromo-2,2-difluoroethyl)-1-[[6-(propylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
4-(2-bromo-2,2-difluoroethyl)-1-[[6-(propylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 484.27 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-2,2-difluoroethyl)-1-[[6-(propylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 15953072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).