1-benzyl-7-(isoquinolin-4-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid

C32H24F3N3O3 — CID 166171581

IUPAC1-benzyl-7-(isoquinolin-4-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cncc4ccccc34)cc(=O)n21
InChIInChI=1S/C32H24F3N3O3/c33-32(34,35)25-11-6-10-21(14-25)29-23(13-24-17-36-16-22-9-4-5-12-26(22)24)15-28(39)38-27(31(40)41)19-37(30(29)38)18-20-7-2-1-3-8-20/h1-12,14-17,27H,13,18-19H2,(H,40,41)
InChIKeyJAWZFSYFEIAPKW-UHFFFAOYSA-N
MW555.56 g/mol
LogP6.32
Rot. Bonds6

About 1-benzyl-7-(isoquinolin-4-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid

1-benzyl-7-(isoquinolin-4-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid (PubChem CID 166171581) has the molecular formula C32H24F3N3O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is 1-benzyl-7-(isoquinolin-4-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-7-(isoquinolin-4-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid
PubChem CID166171581
Molecular FormulaC32H24F3N3O3
Molecular Weight555.56 g/mol
Exact Mass555.18
IUPAC Name1-benzyl-7-(isoquinolin-4-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cncc4ccccc34)cc(=O)n21
InChIInChI=1S/C32H24F3N3O3/c33-32(34,35)25-11-6-10-21(14-25)29-23(13-24-17-36-16-22-9-4-5-12-26(22)24)15-28(39)38-27(31(40)41)19-37(30(29)38)18-20-7-2-1-3-8-20/h1-12,14-17,27H,13,18-19H2,(H,40,41)
InChIKeyJAWZFSYFEIAPKW-UHFFFAOYSA-N
XLogP6.32
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-(isoquinolin-4-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid?
The IUPAC name of 1-benzyl-7-(isoquinolin-4-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid (CID 166171581) is 1-benzyl-7-(isoquinolin-4-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-7-(isoquinolin-4-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-7-(isoquinolin-4-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid is O=C(O)C1CN(Cc2ccccc2)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cncc4ccccc34)cc(=O)n21.
What is the InChIKey of 1-benzyl-7-(isoquinolin-4-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid?
The InChIKey is JAWZFSYFEIAPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N3O3/c33-32(34,35)25-11-6-10-21(14-25)29-23(13-24-17-36-16-22-9-4-5-12-26(22)24)15-28(39)38-27(31(40)41)19-37(30(29)38)18-20-7-2-1-3-8-20/h1-12,14-17,27H,13,18-19H2,(H,40,41).
What are the key properties of 1-benzyl-7-(isoquinolin-4-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid?
1-benzyl-7-(isoquinolin-4-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid has a molecular weight of 555.56 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-(isoquinolin-4-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 166171581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).