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

C25H21FN2O4 — CID 156880282

IUPAC5-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid
SMILESCc1cc(-c2c(C(C)C)nc(Oc3ccc(C(=O)O)nc3)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C25H21FN2O4/c1-13(2)23-22(15-4-8-20(26)14(3)10-15)18-7-5-16(29)11-19(18)24(28-23)32-17-6-9-21(25(30)31)27-12-17/h4-13,29H,1-3H3,(H,30,31)
InChIKeyLAFKEVKOVZJAQP-UHFFFAOYSA-N
MW432.45 g/mol
LogP6.06
Rot. Bonds5

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

5-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid (PubChem CID 156880282) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is 5-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid
PubChem CID156880282
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Name5-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid
SMILESCc1cc(-c2c(C(C)C)nc(Oc3ccc(C(=O)O)nc3)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C25H21FN2O4/c1-13(2)23-22(15-4-8-20(26)14(3)10-15)18-7-5-16(29)11-19(18)24(28-23)32-17-6-9-21(25(30)31)27-12-17/h4-13,29H,1-3H3,(H,30,31)
InChIKeyLAFKEVKOVZJAQP-UHFFFAOYSA-N
XLogP6.06
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid with MolForge

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Related Compounds

3-{[1-(5-Fluoro-pyridin-3-yl)-4-hydroxy-7-phenoxy-isoquinoline-3-carbonyl]amino}-2,2-dimethyl-propionic acid
CID 71735619
Methyl 7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 118715289
2-[3-ethoxy-4-[5-fluoro-2-(pyridin-2-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 89648419
2-[3-ethoxy-4-[5-fluoro-2-[3-(3-methoxy-2-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 89649490
6-Fluoro-2-(4-pyridin-3-yloxyphenyl)quinoline-4-carboxylic acid
CID 71816591
3-{[4-Hydroxy-7-(pyridin-2-yloxy)-isoquinoline-3-carbonyl]amino}-propionic acid
CID 89812918
5-{[1-(5-Fluoro-pyridin-3-yl)-4-hydroxy-7-phenoxy-isoquinoline-3-carbonyl]-amino}-pentanoic acid
CID 89813079
6-Fluoro-2-(4-pyridin-2-yloxyphenyl)quinoline-4-carboxylic acid
CID 71816590
Methyl 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
CID 86709142
Ethyl 7-phenylmethoxyisoquinoline-1-carboxylate
CID 134913715
6-(6-Fluoroquinolin-8-YL)-5-methoxypyridine-2-carboxylic acid
CID 91777968
5-[4-[[4-(2-Fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenoxy]pyridine-2-carboxylic acid
CID 16046876

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid?
The IUPAC name of 5-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid (CID 156880282) is 5-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid.
What is the SMILES notation for 5-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid?
The canonical SMILES for 5-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid is Cc1cc(-c2c(C(C)C)nc(Oc3ccc(C(=O)O)nc3)c3cc(O)ccc23)ccc1F.
What is the InChIKey of 5-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid?
The InChIKey is LAFKEVKOVZJAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4/c1-13(2)23-22(15-4-8-20(26)14(3)10-15)18-7-5-16(29)11-19(18)24(28-23)32-17-6-9-21(25(30)31)27-12-17/h4-13,29H,1-3H3,(H,30,31).
What are the key properties of 5-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid?
5-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid has a molecular weight of 432.45 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid is sourced from PubChem (CID 156880282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).