5-[[4-[4-bromo-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium

C25H15BrF5N4+ — CID 91394205

IUPAC5-[[4-[4-bromo-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium
SMILESFc1cccc(-c2nc3cn[n+](Cc4ccc(-c5ccc(Br)c(C(F)(F)F)c5)cc4)cc3[nH]2)c1F
InChIInChI=1S/C25H14BrF5N4/c26-19-9-8-16(10-18(19)25(29,30)31)15-6-4-14(5-7-15)12-35-13-22-21(11-32-35)33-24(34-22)17-2-1-3-20(27)23(17)28/h1-11,13H,12H2/p+1
InChIKeyFHKMDVORMLFGDE-UHFFFAOYSA-O
MW546.32 g/mol
LogP6.69
Rot. Bonds4

About 5-[[4-[4-bromo-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium

5-[[4-[4-bromo-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium (PubChem CID 91394205) has the molecular formula C25H15BrF5N4+ and a molecular weight of 546.32 g/mol. Its IUPAC name is 5-[[4-[4-bromo-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium.

Molecular Properties

Compound Name5-[[4-[4-bromo-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium
PubChem CID91394205
Molecular FormulaC25H15BrF5N4+
Molecular Weight546.32 g/mol
Exact Mass545.04
IUPAC Name5-[[4-[4-bromo-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium
SMILESFc1cccc(-c2nc3cn[n+](Cc4ccc(-c5ccc(Br)c(C(F)(F)F)c5)cc4)cc3[nH]2)c1F
InChIInChI=1S/C25H14BrF5N4/c26-19-9-8-16(10-18(19)25(29,30)31)15-6-4-14(5-7-15)12-35-13-22-21(11-32-35)33-24(34-22)17-2-1-3-20(27)23(17)28/h1-11,13H,12H2/p+1
InChIKeyFHKMDVORMLFGDE-UHFFFAOYSA-O
XLogP6.69
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.32
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[[5-[2,4-Bis(trifluoromethyl)phenyl]-2-pyridyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazine
CID 44217079
5-[[6-[2,4-Bis(trifluoromethyl)phenyl]-3-pyridyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazine
CID 44217080
5-[[4-[2,4-Bis(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazine
CID 44217578
3-(3-Indolylmethyl)-6-(4-bromophenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 57406045
6-(3-bromo-4-fluorophenyl)-3-(4-fluoro-1H-indazol-5-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 142401432
3-(4-Bromophenyl)-4-(4,5-diphenyl-1H-imidazol-2-yl)-1-phenyl-1H-pyrazole
CID 126842732
2-[3-(4-bromophenyl)-1-phenyl-1H-pyrazol-4-yl]-1H-benzimidazole
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6-bromo-2-(1,3-diphenylpyrazol-4-yl)-1H-benzimidazole
CID 122189071
6-fluoro-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-benzimidazole
CID 122189079
N-pyridazin-3-yl-2-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-amine
CID 145977200
3-[[5,6-bis(4-bromophenyl)-1,2,4-triazin-3-yl]methyl]-1H-indole
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US11014929, Example 124
CID 134326543

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-bromo-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium?
The IUPAC name of 5-[[4-[4-bromo-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium (CID 91394205) is 5-[[4-[4-bromo-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium.
What is the SMILES notation for 5-[[4-[4-bromo-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium?
The canonical SMILES for 5-[[4-[4-bromo-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium is Fc1cccc(-c2nc3cn[n+](Cc4ccc(-c5ccc(Br)c(C(F)(F)F)c5)cc4)cc3[nH]2)c1F.
What is the InChIKey of 5-[[4-[4-bromo-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium?
The InChIKey is FHKMDVORMLFGDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H14BrF5N4/c26-19-9-8-16(10-18(19)25(29,30)31)15-6-4-14(5-7-15)12-35-13-22-21(11-32-35)33-24(34-22)17-2-1-3-20(27)23(17)28/h1-11,13H,12H2/p+1.
What are the key properties of 5-[[4-[4-bromo-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium?
5-[[4-[4-bromo-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium has a molecular weight of 546.32 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-bromo-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium is sourced from PubChem (CID 91394205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).