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

C37H27FN4O2 — CID 22031193

IUPACmethyl 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc2ccc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3-c3ccc(F)cc3)cn12
InChIInChI=1S/C37H27FN4O2/c1-44-36(43)33-23-39-34-22-19-27(24-41(33)34)32-25-42(40-35(32)26-17-20-31(38)21-18-26)37(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-25H,1H3
InChIKeyWZIVRQVZMPABED-UHFFFAOYSA-N
MW578.65 g/mol
LogP7.63
Rot. Bonds7

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

methyl 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 22031193) has the molecular formula C37H27FN4O2 and a molecular weight of 578.65 g/mol. Its IUPAC name is methyl 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate
PubChem CID22031193
Molecular FormulaC37H27FN4O2
Molecular Weight578.65 g/mol
Exact Mass578.21
IUPAC Namemethyl 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc2ccc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3-c3ccc(F)cc3)cn12
InChIInChI=1S/C37H27FN4O2/c1-44-36(43)33-23-39-34-22-19-27(24-41(33)34)32-25-42(40-35(32)26-17-20-31(38)21-18-26)37(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-25H,1H3
InChIKeyWZIVRQVZMPABED-UHFFFAOYSA-N
XLogP7.63
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 57.63
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 methyl 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate (CID 22031193) is methyl 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate is COC(=O)c1cnc2ccc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3-c3ccc(F)cc3)cn12.
What is the InChIKey of methyl 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is WZIVRQVZMPABED-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27FN4O2/c1-44-36(43)33-23-39-34-22-19-27(24-41(33)34)32-25-42(40-35(32)26-17-20-31(38)21-18-26)37(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-25H,1H3.
What are the key properties of methyl 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate?
methyl 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 578.65 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 22031193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).