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

C21H17FN4O3 — CID 146591855

IUPAC3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid
SMILESC[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(C(=O)O)ccc1-n1cccn1
InChIInChI=1S/C21H17FN4O3/c1-12(29-19-11-14-9-15(22)4-5-17(14)25-20(19)23)16-10-13(21(27)28)3-6-18(16)26-8-2-7-24-26/h2-12H,1H3,(H2,23,25)(H,27,28)/t12-/m0/s1
InChIKeyRLHSJBBNQJKXEP-LBPRGKRZSA-N
MW392.39 g/mol
LogP3.98
Rot. Bonds5

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

3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid (PubChem CID 146591855) has the molecular formula C21H17FN4O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid
PubChem CID146591855
Molecular FormulaC21H17FN4O3
Molecular Weight392.39 g/mol
Exact Mass392.13
IUPAC Name3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid
SMILESC[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(C(=O)O)ccc1-n1cccn1
InChIInChI=1S/C21H17FN4O3/c1-12(29-19-11-14-9-15(22)4-5-17(14)25-20(19)23)16-10-13(21(27)28)3-6-18(16)26-8-2-7-24-26/h2-12H,1H3,(H2,23,25)(H,27,28)/t12-/m0/s1
InChIKeyRLHSJBBNQJKXEP-LBPRGKRZSA-N
XLogP3.98
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid?
The IUPAC name of 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid (CID 146591855) is 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid.
What is the SMILES notation for 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid?
The canonical SMILES for 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid is C[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(C(=O)O)ccc1-n1cccn1.
What is the InChIKey of 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid?
The InChIKey is RLHSJBBNQJKXEP-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H17FN4O3/c1-12(29-19-11-14-9-15(22)4-5-17(14)25-20(19)23)16-10-13(21(27)28)3-6-18(16)26-8-2-7-24-26/h2-12H,1H3,(H2,23,25)(H,27,28)/t12-/m0/s1.
What are the key properties of 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid?
3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid has a molecular weight of 392.39 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid is sourced from PubChem (CID 146591855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).