ethyl 2-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-8-carboxylate

C26H26FN3O4S — CID 118603042

IUPACethyl 2-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-8-carboxylate
SMILESCCOC(=O)c1cccn2cc(-c3ccc(-c4ccccc4S(=O)(=O)NC(C)(C)C)cc3F)nc12
InChIInChI=1S/C26H26FN3O4S/c1-5-34-25(31)20-10-8-14-30-16-22(28-24(20)30)19-13-12-17(15-21(19)27)18-9-6-7-11-23(18)35(32,33)29-26(2,3)4/h6-16,29H,5H2,1-4H3
InChIKeyNXAXZNGQFUUCEK-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.06
Rot. Bonds6

About ethyl 2-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-8-carboxylate

ethyl 2-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-8-carboxylate (PubChem CID 118603042) has the molecular formula C26H26FN3O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is ethyl 2-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-8-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-8-carboxylate
PubChem CID118603042
Molecular FormulaC26H26FN3O4S
Molecular Weight495.58 g/mol
Exact Mass495.16
IUPAC Nameethyl 2-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-8-carboxylate
SMILESCCOC(=O)c1cccn2cc(-c3ccc(-c4ccccc4S(=O)(=O)NC(C)(C)C)cc3F)nc12
InChIInChI=1S/C26H26FN3O4S/c1-5-34-25(31)20-10-8-14-30-16-22(28-24(20)30)19-13-12-17(15-21(19)27)18-9-6-7-11-23(18)35(32,33)29-26(2,3)4/h6-16,29H,5H2,1-4H3
InChIKeyNXAXZNGQFUUCEK-UHFFFAOYSA-N
XLogP5.06
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-8-carboxylate?
The IUPAC name of ethyl 2-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-8-carboxylate (CID 118603042) is ethyl 2-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-8-carboxylate.
What is the SMILES notation for ethyl 2-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-8-carboxylate?
The canonical SMILES for ethyl 2-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-8-carboxylate is CCOC(=O)c1cccn2cc(-c3ccc(-c4ccccc4S(=O)(=O)NC(C)(C)C)cc3F)nc12.
What is the InChIKey of ethyl 2-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-8-carboxylate?
The InChIKey is NXAXZNGQFUUCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4S/c1-5-34-25(31)20-10-8-14-30-16-22(28-24(20)30)19-13-12-17(15-21(19)27)18-9-6-7-11-23(18)35(32,33)29-26(2,3)4/h6-16,29H,5H2,1-4H3.
What are the key properties of ethyl 2-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-8-carboxylate?
ethyl 2-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-8-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 118603042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).