2-[3-bromo-6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-phenylethanone

C24H17BrFN5O — CID 160852823

IUPAC2-[3-bromo-6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-phenylethanone
SMILESCn1cc(-c2ccc3nc(CC(=O)c4ccccc4)c(Br)n3n2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H17BrFN5O/c1-30-14-18(23(29-30)16-7-9-17(26)10-8-16)19-11-12-22-27-20(24(25)31(22)28-19)13-21(32)15-5-3-2-4-6-15/h2-12,14H,13H2,1H3
InChIKeySJMDFHLDYSIFFE-UHFFFAOYSA-N
MW490.34 g/mol
LogP5.12
Rot. Bonds5

About 2-[3-bromo-6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-phenylethanone

2-[3-bromo-6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-phenylethanone (PubChem CID 160852823) has the molecular formula C24H17BrFN5O and a molecular weight of 490.34 g/mol. Its IUPAC name is 2-[3-bromo-6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[3-bromo-6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-phenylethanone
PubChem CID160852823
Molecular FormulaC24H17BrFN5O
Molecular Weight490.34 g/mol
Exact Mass489.06
IUPAC Name2-[3-bromo-6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-phenylethanone
SMILESCn1cc(-c2ccc3nc(CC(=O)c4ccccc4)c(Br)n3n2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H17BrFN5O/c1-30-14-18(23(29-30)16-7-9-17(26)10-8-16)19-11-12-22-27-20(24(25)31(22)28-19)13-21(32)15-5-3-2-4-6-15/h2-12,14H,13H2,1H3
InChIKeySJMDFHLDYSIFFE-UHFFFAOYSA-N
XLogP5.12
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.34
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[3-bromo-6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-phenylethanone (CID 160852823) is 2-[3-bromo-6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[3-bromo-6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[3-bromo-6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-phenylethanone is Cn1cc(-c2ccc3nc(CC(=O)c4ccccc4)c(Br)n3n2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[3-bromo-6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-phenylethanone?
The InChIKey is SJMDFHLDYSIFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrFN5O/c1-30-14-18(23(29-30)16-7-9-17(26)10-8-16)19-11-12-22-27-20(24(25)31(22)28-19)13-21(32)15-5-3-2-4-6-15/h2-12,14H,13H2,1H3.
What are the key properties of 2-[3-bromo-6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-phenylethanone?
2-[3-bromo-6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-phenylethanone has a molecular weight of 490.34 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-phenylethanone is sourced from PubChem (CID 160852823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).