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

C23H21FN4O3 — CID 146591811

IUPAC3-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]propanoic acid
SMILESC[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(CCC(=O)O)ccc1-n1cccn1
InChIInChI=1S/C23H21FN4O3/c1-14(31-21-13-16-12-17(24)5-6-19(16)27-23(21)25)18-11-15(4-8-22(29)30)3-7-20(18)28-10-2-9-26-28/h2-3,5-7,9-14H,4,8H2,1H3,(H2,25,27)(H,29,30)/t14-/m0/s1
InChIKeyDHYDQRXSXVUEIE-AWEZNQCLSA-N
MW420.44 g/mol
LogP4.30
Rot. Bonds7

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

3-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]propanoic acid (PubChem CID 146591811) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 3-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]propanoic acid
PubChem CID146591811
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name3-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]propanoic acid
SMILESC[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(CCC(=O)O)ccc1-n1cccn1
InChIInChI=1S/C23H21FN4O3/c1-14(31-21-13-16-12-17(24)5-6-19(16)27-23(21)25)18-11-15(4-8-22(29)30)3-7-20(18)28-10-2-9-26-28/h2-3,5-7,9-14H,4,8H2,1H3,(H2,25,27)(H,29,30)/t14-/m0/s1
InChIKeyDHYDQRXSXVUEIE-AWEZNQCLSA-N
XLogP4.30
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]propanoic acid?
The IUPAC name of 3-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]propanoic acid (CID 146591811) is 3-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]propanoic acid is C[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(CCC(=O)O)ccc1-n1cccn1.
What is the InChIKey of 3-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]propanoic acid?
The InChIKey is DHYDQRXSXVUEIE-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-14(31-21-13-16-12-17(24)5-6-19(16)27-23(21)25)18-11-15(4-8-22(29)30)3-7-20(18)28-10-2-9-26-28/h2-3,5-7,9-14H,4,8H2,1H3,(H2,25,27)(H,29,30)/t14-/m0/s1.
What are the key properties of 3-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]propanoic acid?
3-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]propanoic acid has a molecular weight of 420.44 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]propanoic acid is sourced from PubChem (CID 146591811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).