2-butyl-6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazole

C46H36FN5S — CID 91484485

IUPAC2-butyl-6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazole
SMILESCCCCc1nc2ccc(-c3cnc4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)nc5-c5ccc(F)cc5)cn34)cc2s1
InChIInChI=1S/C46H36FN5S/c1-2-3-19-44-49-40-26-22-33(28-42(40)53-44)41-29-48-43-27-23-34(30-51(41)43)39-31-52(50-45(39)32-20-24-38(47)25-21-32)46(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37/h4-18,20-31H,2-3,19H2,1H3
InChIKeyFYNNWHMDLFUVKQ-UHFFFAOYSA-N
MW709.89 g/mol
LogP11.46
Rot. Bonds10

About 2-butyl-6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazole

2-butyl-6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazole (PubChem CID 91484485) has the molecular formula C46H36FN5S and a molecular weight of 709.89 g/mol. Its IUPAC name is 2-butyl-6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-butyl-6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazole
PubChem CID91484485
Molecular FormulaC46H36FN5S
Molecular Weight709.89 g/mol
Exact Mass709.27
IUPAC Name2-butyl-6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazole
SMILESCCCCc1nc2ccc(-c3cnc4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)nc5-c5ccc(F)cc5)cn34)cc2s1
InChIInChI=1S/C46H36FN5S/c1-2-3-19-44-49-40-26-22-33(28-42(40)53-44)41-29-48-43-27-23-34(30-51(41)43)39-31-52(50-45(39)32-20-24-38(47)25-21-32)46(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37/h4-18,20-31H,2-3,19H2,1H3
InChIKeyFYNNWHMDLFUVKQ-UHFFFAOYSA-N
XLogP11.46
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.89
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

8-(Benzo[d]thiazol-6-yl)-7-(4-fluorophenyl)-2-((3-fluoropyridin-2-yl)methyl)-[1,2,4]triazolo[1,5-c]pyrmidin-5-amine
CID 146490613
N-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]acetamide
CID 118732804
6-[[8-Fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-amine
CID 118732957
6-[6-(4-Methylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazin-2-yl]-1,3-benzothiazole
CID 127037644
4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[2-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1,3-thiazol-2-amine
CID 155520838
7-(1-Methylpyrazol-4-yl)-3-(5-pyridin-4-ylthiophen-2-yl)imidazo[1,2-a]pyridine
CID 164616134
3-[5-(4-Fluorophenyl)thiophen-2-yl]-7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine
CID 164616414
7-(1-Methylpyrazol-4-yl)-3-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]imidazo[1,2-a]pyridine
CID 164616547
7-(1-Methylpyrazol-4-yl)-3-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]imidazo[1,2-a]pyridine
CID 164620635
7-(1-Methylpyrazol-4-yl)-3-(5-pyridin-3-ylthiophen-2-yl)imidazo[1,2-a]pyridine
CID 164625241
3-[5-(3-Fluorophenyl)thiophen-2-yl]-7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine
CID 164627013
6-(2,8-Dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-(1-methylpiperidin-4-yl)oxy-1,3-benzothiazole
CID 150276687

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-butyl-6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazole (CID 91484485) is 2-butyl-6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-butyl-6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-butyl-6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazole is CCCCc1nc2ccc(-c3cnc4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)nc5-c5ccc(F)cc5)cn34)cc2s1.
What is the InChIKey of 2-butyl-6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazole?
The InChIKey is FYNNWHMDLFUVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36FN5S/c1-2-3-19-44-49-40-26-22-33(28-42(40)53-44)41-29-48-43-27-23-34(30-51(41)43)39-31-52(50-45(39)32-20-24-38(47)25-21-32)46(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37/h4-18,20-31H,2-3,19H2,1H3.
What are the key properties of 2-butyl-6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazole?
2-butyl-6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazole has a molecular weight of 709.89 g/mol, XLogP of 11.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 91484485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).