3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium

C25H15F7N5+ — CID 123340196

IUPAC3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium
SMILESFc1ccccc1-c1cc2nc[n+](Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc2[nH]1
InChIInChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)21-10-22-23(34-21)12-37(13-33-22)11-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)9-18(16)25(30,31)32/h1-10,12-13H,11H2/p+1
InChIKeyQQWZZGDYHHWNCG-UHFFFAOYSA-O
MW518.42 g/mol
LogP6.20
Rot. Bonds4

About 3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium

3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium (PubChem CID 123340196) has the molecular formula C25H15F7N5+ and a molecular weight of 518.42 g/mol. Its IUPAC name is 3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium.

Molecular Properties

Compound Name3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium
PubChem CID123340196
Molecular FormulaC25H15F7N5+
Molecular Weight518.42 g/mol
Exact Mass518.12
IUPAC Name3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium
SMILESFc1ccccc1-c1cc2nc[n+](Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc2[nH]1
InChIInChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)21-10-22-23(34-21)12-37(13-33-22)11-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)9-18(16)25(30,31)32/h1-10,12-13H,11H2/p+1
InChIKeyQQWZZGDYHHWNCG-UHFFFAOYSA-O
XLogP6.20
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.42
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,4-bis(trifluoromethyl)phenyl]-5-[[6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium-3-yl]methyl]-2,3-dihydro-1,3,4-thiadiazole
CID 123948370
2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(3-fluoro-2-methylphenyl)-5H-imidazo[4,5-c]pyridazin-2-ium
CID 90966926
3-[2,4-bis(trifluoromethyl)phenyl]-6-(bromomethyl)pyridazine
CID 24996761
5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-5-methylimidazo[4,5-c]pyridin-5-ium
CID 91803190
2-(2,3-difluorophenyl)-5-[[6-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium
CID 91192031
5-[[2-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 74403738
5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole
CID 91516640
2-[2,4-bis(trifluoromethyl)phenyl]-3-fluoropyridine
CID 130181953
3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;3-[2,4-bis(trifluoromethyl)phenyl]-6-methylpyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione
CID 161150465
3-[2,4-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyridazine;3-[2,4-bis(trifluoromethyl)phenyl]-6-methylpyridazine;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;triiodide
CID 159392376
5-[2,4-bis(trifluoromethyl)phenyl]-2-(2,6-difluorophenyl)-1H-indole
CID 51037097
2,4-bis(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]benzene
CID 134617711

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium?
The IUPAC name of 3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium (CID 123340196) is 3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium.
What is the SMILES notation for 3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium?
The canonical SMILES for 3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium is Fc1ccccc1-c1cc2nc[n+](Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc2[nH]1.
What is the InChIKey of 3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium?
The InChIKey is QQWZZGDYHHWNCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)21-10-22-23(34-21)12-37(13-33-22)11-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)9-18(16)25(30,31)32/h1-10,12-13H,11H2/p+1.
What are the key properties of 3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium?
3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium has a molecular weight of 518.42 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium is sourced from PubChem (CID 123340196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).