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

C44H36FN5S — CID 69157383

IUPAC6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridine
SMILESFc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4ccc(CN5CCCC5)s4)n3c2)cc1
InChIInChI=1S/C44H36FN5S/c45-37-21-18-32(19-22-37)43-39(33-20-25-42-46-28-40(49(42)29-33)41-24-23-38(51-41)30-48-26-10-11-27-48)31-50(47-43)44(34-12-4-1-5-13-34,35-14-6-2-7-15-35)36-16-8-3-9-17-36/h1-9,12-25,28-29,31H,10-11,26-27,30H2
InChIKeyBPTADRQGMZTUGV-UHFFFAOYSA-N
MW685.87 g/mol
LogP10.17
Rot. Bonds9

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

6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridine (PubChem CID 69157383) has the molecular formula C44H36FN5S and a molecular weight of 685.87 g/mol. Its IUPAC name is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridine
PubChem CID69157383
Molecular FormulaC44H36FN5S
Molecular Weight685.87 g/mol
Exact Mass685.27
IUPAC Name6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridine
SMILESFc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4ccc(CN5CCCC5)s4)n3c2)cc1
InChIInChI=1S/C44H36FN5S/c45-37-21-18-32(19-22-37)43-39(33-20-25-42-46-28-40(49(42)29-33)41-24-23-38(51-41)30-48-26-10-11-27-48)31-50(47-43)44(34-12-4-1-5-13-34,35-14-6-2-7-15-35)36-16-8-3-9-17-36/h1-9,12-25,28-29,31H,10-11,26-27,30H2
InChIKeyBPTADRQGMZTUGV-UHFFFAOYSA-N
XLogP10.17
TPSA38.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.87
LogP ≤ 510.17
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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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridine?
The IUPAC name of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridine (CID 69157383) is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridine?
The canonical SMILES for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridine is Fc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4ccc(CN5CCCC5)s4)n3c2)cc1.
What is the InChIKey of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridine?
The InChIKey is BPTADRQGMZTUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36FN5S/c45-37-21-18-32(19-22-37)43-39(33-20-25-42-46-28-40(49(42)29-33)41-24-23-38(51-41)30-48-26-10-11-27-48)31-50(47-43)44(34-12-4-1-5-13-34,35-14-6-2-7-15-35)36-16-8-3-9-17-36/h1-9,12-25,28-29,31H,10-11,26-27,30H2.
What are the key properties of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridine?
6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridine has a molecular weight of 685.87 g/mol, XLogP of 10.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 69157383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).