3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid

C21H16F2N4O3 — CID 146591936

IUPAC3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid
SMILESC[C@H](Oc1cc2c(F)ccc(F)c2nc1N)c1cc(C(=O)O)ccc1-n1cccn1
InChIInChI=1S/C21H16F2N4O3/c1-11(13-9-12(21(28)29)3-6-17(13)27-8-2-7-25-27)30-18-10-14-15(22)4-5-16(23)19(14)26-20(18)24/h2-11H,1H3,(H2,24,26)(H,28,29)/t11-/m0/s1
InChIKeyXCGJXNZEYNMTRN-NSHDSACASA-N
MW410.38 g/mol
LogP4.12
Rot. Bonds5

About 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid

3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid (PubChem CID 146591936) has the molecular formula C21H16F2N4O3 and a molecular weight of 410.38 g/mol. Its IUPAC name is 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid
PubChem CID146591936
Molecular FormulaC21H16F2N4O3
Molecular Weight410.38 g/mol
Exact Mass410.12
IUPAC Name3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid
SMILESC[C@H](Oc1cc2c(F)ccc(F)c2nc1N)c1cc(C(=O)O)ccc1-n1cccn1
InChIInChI=1S/C21H16F2N4O3/c1-11(13-9-12(21(28)29)3-6-17(13)27-8-2-7-25-27)30-18-10-14-15(22)4-5-16(23)19(14)26-20(18)24/h2-11H,1H3,(H2,24,26)(H,28,29)/t11-/m0/s1
InChIKeyXCGJXNZEYNMTRN-NSHDSACASA-N
XLogP4.12
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-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-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid?
The IUPAC name of 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid (CID 146591936) is 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid.
What is the SMILES notation for 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid?
The canonical SMILES for 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid is C[C@H](Oc1cc2c(F)ccc(F)c2nc1N)c1cc(C(=O)O)ccc1-n1cccn1.
What is the InChIKey of 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid?
The InChIKey is XCGJXNZEYNMTRN-NSHDSACASA-N. The full InChI is InChI=1S/C21H16F2N4O3/c1-11(13-9-12(21(28)29)3-6-17(13)27-8-2-7-25-27)30-18-10-14-15(22)4-5-16(23)19(14)26-20(18)24/h2-11H,1H3,(H2,24,26)(H,28,29)/t11-/m0/s1.
What are the key properties of 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid?
3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid has a molecular weight of 410.38 g/mol, XLogP of 4.12, 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-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid is sourced from PubChem (CID 146591936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).