2-[8-fluoro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid

C23H20FN3O4 — CID 25096331

IUPAC2-[8-fluoro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid
SMILESCOc1nc2c(F)ccc(OCC(=O)O)c2c(C)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H20FN3O4/c1-14-17(12-15-4-6-16(7-5-15)27-11-3-10-25-27)23(30-2)26-22-18(24)8-9-19(21(14)22)31-13-20(28)29/h3-11H,12-13H2,1-2H3,(H,28,29)
InChIKeyTWYWHVLXPOESPV-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.93
Rot. Bonds7

About 2-[8-fluoro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid

2-[8-fluoro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid (PubChem CID 25096331) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-[8-fluoro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[8-fluoro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid
PubChem CID25096331
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Name2-[8-fluoro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid
SMILESCOc1nc2c(F)ccc(OCC(=O)O)c2c(C)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H20FN3O4/c1-14-17(12-15-4-6-16(7-5-15)27-11-3-10-25-27)23(30-2)26-22-18(24)8-9-19(21(14)22)31-13-20(28)29/h3-11H,12-13H2,1-2H3,(H,28,29)
InChIKeyTWYWHVLXPOESPV-UHFFFAOYSA-N
XLogP3.93
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid?
The IUPAC name of 2-[8-fluoro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid (CID 25096331) is 2-[8-fluoro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[8-fluoro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid?
The canonical SMILES for 2-[8-fluoro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid is COc1nc2c(F)ccc(OCC(=O)O)c2c(C)c1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-[8-fluoro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid?
The InChIKey is TWYWHVLXPOESPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4/c1-14-17(12-15-4-6-16(7-5-15)27-11-3-10-25-27)23(30-2)26-22-18(24)8-9-19(21(14)22)31-13-20(28)29/h3-11H,12-13H2,1-2H3,(H,28,29).
What are the key properties of 2-[8-fluoro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid?
2-[8-fluoro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid has a molecular weight of 421.43 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetic acid is sourced from PubChem (CID 25096331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).