5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrrol-3-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole

C26H16F5N6O+ — CID 91522587

IUPAC5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrrol-3-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESFc1cccc(-c2nc3cn[n+](Cc4cc(-c5ccc(-c6cc[nH]c6)cc5C(F)(F)F)no4)cc3[nH]2)c1F
InChIInChI=1S/C26H15F5N6O/c27-20-3-1-2-18(24(20)28)25-34-22-11-33-37(13-23(22)35-25)12-16-9-21(36-38-16)17-5-4-14(15-6-7-32-10-15)8-19(17)26(29,30)31/h1-11,13H,12H2,(H,32,36)/p+1
InChIKeyNAOJZRZSUMDBTJ-UHFFFAOYSA-O
MW523.45 g/mol
LogP5.91
Rot. Bonds5

About 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrrol-3-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole

5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrrol-3-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 91522587) has the molecular formula C26H16F5N6O+ and a molecular weight of 523.45 g/mol. Its IUPAC name is 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrrol-3-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrrol-3-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole
PubChem CID91522587
Molecular FormulaC26H16F5N6O+
Molecular Weight523.45 g/mol
Exact Mass523.13
IUPAC Name5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrrol-3-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESFc1cccc(-c2nc3cn[n+](Cc4cc(-c5ccc(-c6cc[nH]c6)cc5C(F)(F)F)no4)cc3[nH]2)c1F
InChIInChI=1S/C26H15F5N6O/c27-20-3-1-2-18(24(20)28)25-34-22-11-33-37(13-23(22)35-25)12-16-9-21(36-38-16)17-5-4-14(15-6-7-32-10-15)8-19(17)26(29,30)31/h1-11,13H,12H2,(H,32,36)/p+1
InChIKeyNAOJZRZSUMDBTJ-UHFFFAOYSA-O
XLogP5.91
TPSA87.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.45
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrrol-3-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole with MolForge

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Related Compounds

US11098041, Example 144
CID 121249690
1,3-dipropyl-8-(1-((5-(4-(trifluoromethyl)phenyl)isoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
CID 11466670
3-[2,4-Bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-oxazole
CID 11670647
1-(cyclopropylmethyl)-8-(1-((5-(4-(trifluoromethyl)phenyl)isoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
CID 22266751
3-Ethyl-1-propyl-8-(1-((5-(4-(trifluoromethyl)phenyl) isoxazol-3-yl)methyl)-1h-pyrazol-4-yl)-xanthine
CID 22266769
5-[3-(2,4-Bis-trifluoromethyl-phenyl)-isoxazol-5-ylmethyl]-2-(2,3-difluoro-phenyl)-5H-imidazo[4,5-d]pyridazine
CID 25138344
2-(2,3-Difluoro-phenyl)-5-[3-(4-trifluoromethyl-phenyl)-isoxazol-5-ylmethyl]-5H-imidazo[4,5-d]pyridazine
CID 46848900
5-[3-(4-Butyl-phenyl)-isoxazol-5-ylmethyl]-2-(2,3-difluoro-phenyl)-5H-imidazo[4,5-d]pyridazine
CID 57616056
3-[2,4-Bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
CID 57616066
5-{1-[3-(2,4-Bis-trifluoromethyl-phenyl)-isoxazol-5-yl]-ethyl}-2-(2,3-difluoro-phenyl)-5H-imidazo[4,5-d]pyridazine
CID 57616067
2-(2,3-Difluoro-phenyl)-5-[3-(6-trifluoromethyl-pyridin-3-yl)-isoxazol-5-ylmethyl]-5H-imidazo[4,5-d]pyridazine
CID 57616084
2-(2,3-Difluoro-phenyl)-5-(3-p-tolyl-isoxazol-5-ylmethyl)-5H-imidazo[4,5-d]pyridazine
CID 57616106

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrrol-3-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole?
The IUPAC name of 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrrol-3-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole (CID 91522587) is 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrrol-3-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole.
What is the SMILES notation for 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrrol-3-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole?
The canonical SMILES for 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrrol-3-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole is Fc1cccc(-c2nc3cn[n+](Cc4cc(-c5ccc(-c6cc[nH]c6)cc5C(F)(F)F)no4)cc3[nH]2)c1F.
What is the InChIKey of 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrrol-3-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole?
The InChIKey is NAOJZRZSUMDBTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H15F5N6O/c27-20-3-1-2-18(24(20)28)25-34-22-11-33-37(13-23(22)35-25)12-16-9-21(36-38-16)17-5-4-14(15-6-7-32-10-15)8-19(17)26(29,30)31/h1-11,13H,12H2,(H,32,36)/p+1.
What are the key properties of 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrrol-3-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole?
5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrrol-3-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 523.45 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(1H-pyrrol-3-yl)-2-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 91522587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).