2-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenoxy]acetic acid

C22H19FN4O4 — CID 146592078

IUPAC2-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenoxy]acetic acid
SMILESC[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(OCC(=O)O)ccc1-n1cccn1
InChIInChI=1S/C22H19FN4O4/c1-13(31-20-10-14-9-15(23)3-5-18(14)26-22(20)24)17-11-16(30-12-21(28)29)4-6-19(17)27-8-2-7-25-27/h2-11,13H,12H2,1H3,(H2,24,26)(H,28,29)/t13-/m0/s1
InChIKeyGVKKBMXYVPAHRL-ZDUSSCGKSA-N
MW422.42 g/mol
LogP3.75
Rot. Bonds7

About 2-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenoxy]acetic acid

2-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenoxy]acetic acid (PubChem CID 146592078) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is 2-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenoxy]acetic acid
PubChem CID146592078
Molecular FormulaC22H19FN4O4
Molecular Weight422.42 g/mol
Exact Mass422.14
IUPAC Name2-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenoxy]acetic acid
SMILESC[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(OCC(=O)O)ccc1-n1cccn1
InChIInChI=1S/C22H19FN4O4/c1-13(31-20-10-14-9-15(23)3-5-18(14)26-22(20)24)17-11-16(30-12-21(28)29)4-6-19(17)27-8-2-7-25-27/h2-11,13H,12H2,1H3,(H2,24,26)(H,28,29)/t13-/m0/s1
InChIKeyGVKKBMXYVPAHRL-ZDUSSCGKSA-N
XLogP3.75
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenoxy]acetic acid?
The IUPAC name of 2-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenoxy]acetic acid (CID 146592078) is 2-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenoxy]acetic acid?
The canonical SMILES for 2-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenoxy]acetic acid is C[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(OCC(=O)O)ccc1-n1cccn1.
What is the InChIKey of 2-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenoxy]acetic acid?
The InChIKey is GVKKBMXYVPAHRL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19FN4O4/c1-13(31-20-10-14-9-15(23)3-5-18(14)26-22(20)24)17-11-16(30-12-21(28)29)4-6-19(17)27-8-2-7-25-27/h2-11,13H,12H2,1H3,(H2,24,26)(H,28,29)/t13-/m0/s1.
What are the key properties of 2-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenoxy]acetic acid?
2-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenoxy]acetic acid has a molecular weight of 422.42 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenoxy]acetic acid is sourced from PubChem (CID 146592078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).