5-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid

C24H18F2N2O4 — CID 156880488

IUPAC5-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid
SMILESCC(C)c1nc(Oc2ccc(C(=O)O)nc2)c2c(F)c(O)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C24H18F2N2O4/c1-12(2)22-19(13-3-5-14(25)6-4-13)16-8-10-18(29)21(26)20(16)23(28-22)32-15-7-9-17(24(30)31)27-11-15/h3-12,29H,1-2H3,(H,30,31)
InChIKeyQCEUYYYKZRHIIU-UHFFFAOYSA-N
MW436.41 g/mol
LogP5.89
Rot. Bonds5

About 5-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid

5-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid (PubChem CID 156880488) has the molecular formula C24H18F2N2O4 and a molecular weight of 436.41 g/mol. Its IUPAC name is 5-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid
PubChem CID156880488
Molecular FormulaC24H18F2N2O4
Molecular Weight436.41 g/mol
Exact Mass436.12
IUPAC Name5-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid
SMILESCC(C)c1nc(Oc2ccc(C(=O)O)nc2)c2c(F)c(O)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C24H18F2N2O4/c1-12(2)22-19(13-3-5-14(25)6-4-13)16-8-10-18(29)21(26)20(16)23(28-22)32-15-7-9-17(24(30)31)27-11-15/h3-12,29H,1-2H3,(H,30,31)
InChIKeyQCEUYYYKZRHIIU-UHFFFAOYSA-N
XLogP5.89
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.41
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid?
The IUPAC name of 5-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid (CID 156880488) is 5-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid.
What is the SMILES notation for 5-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid?
The canonical SMILES for 5-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid is CC(C)c1nc(Oc2ccc(C(=O)O)nc2)c2c(F)c(O)ccc2c1-c1ccc(F)cc1.
What is the InChIKey of 5-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid?
The InChIKey is QCEUYYYKZRHIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O4/c1-12(2)22-19(13-3-5-14(25)6-4-13)16-8-10-18(29)21(26)20(16)23(28-22)32-15-7-9-17(24(30)31)27-11-15/h3-12,29H,1-2H3,(H,30,31).
What are the key properties of 5-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid?
5-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid has a molecular weight of 436.41 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid is sourced from PubChem (CID 156880488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).