3-(5-butylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine

C43H35FN4S2 — CID 90811894

IUPAC3-(5-butylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine
SMILESCCCCSc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cn23)s1
InChIInChI=1S/C43H35FN4S2/c1-2-3-27-49-41-26-24-39(50-41)38-28-45-40-25-21-32(29-47(38)40)37-30-48(46-42(37)31-19-22-36(44)23-20-31)43(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-26,28-30H,2-3,27H2,1H3
InChIKeyZECFYJHCRISMTG-UHFFFAOYSA-N
MW690.91 g/mol
LogP11.46
Rot. Bonds11

About 3-(5-butylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine

3-(5-butylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine (PubChem CID 90811894) has the molecular formula C43H35FN4S2 and a molecular weight of 690.91 g/mol. Its IUPAC name is 3-(5-butylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-(5-butylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine
PubChem CID90811894
Molecular FormulaC43H35FN4S2
Molecular Weight690.91 g/mol
Exact Mass690.23
IUPAC Name3-(5-butylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine
SMILESCCCCSc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cn23)s1
InChIInChI=1S/C43H35FN4S2/c1-2-3-27-49-41-26-24-39(50-41)38-28-45-40-25-21-32(29-47(38)40)37-30-48(46-42(37)31-19-22-36(44)23-20-31)43(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-26,28-30H,2-3,27H2,1H3
InChIKeyZECFYJHCRISMTG-UHFFFAOYSA-N
XLogP11.46
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.91
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(3-Methyl-2-thienyl)-phenyl-methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011486
4-[4-[(3-Methyl-2-thienyl)-(o-tolyl)methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011487
4-[4-[(3-Methyl-2-thienyl)-(2-pyridyl)methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011489
4-(1-Phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,10-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 2998031
2-[[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine
CID 14013470
2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[3,2-c]pyridine
CID 53262575
US9096589, 5,8-Dimethyl-2-[2-(1-methyl-4-thiophen-2-yl-1H-imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 53250350
3-(4-Fluorophenyl)-7-(2-thienyl)pyrazolo[1,5-a]pyrimidine
CID 1472857
6-(4-Methylpiperazin-1-yl)-3-pyridin-4-yl-2-(3-thiophen-2-ylphenyl)imidazo[1,2-b]pyridazine
CID 127035764
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CID 127035765
3-[5-(3-Chlorophenyl)thiophen-2-yl]-7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine
CID 164612637
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CID 164614398

Frequently Asked Questions

What is the IUPAC name of 3-(5-butylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine?
The IUPAC name of 3-(5-butylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine (CID 90811894) is 3-(5-butylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 3-(5-butylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine?
The canonical SMILES for 3-(5-butylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine is CCCCSc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cn23)s1.
What is the InChIKey of 3-(5-butylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine?
The InChIKey is ZECFYJHCRISMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35FN4S2/c1-2-3-27-49-41-26-24-39(50-41)38-28-45-40-25-21-32(29-47(38)40)37-30-48(46-42(37)31-19-22-36(44)23-20-31)43(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-26,28-30H,2-3,27H2,1H3.
What are the key properties of 3-(5-butylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine?
3-(5-butylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine has a molecular weight of 690.91 g/mol, XLogP of 11.46, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 90811894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).