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

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Related Compounds

2-amino-3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}quinoline-6-carboxamide
CID 155294521
3-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid
CID 146591759
3-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]propanoic acid
CID 146591811
2-amino-3-[(1S)-1-[6-(2-hydroxyethoxy)-3-pyrazol-1-yl-2-pyridinyl]ethoxy]quinoline-6-carboxamide
CID 146591827
3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid
CID 146591855
2-amino-8-fluoro-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxamide
CID 146591864
2-amino-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxamide
CID 146592045
2-amino-3-[(1S)-1-[1-(2-hydroxyethyl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinoline-6-carboxamide
CID 146592134
2-amino-3-[(1S)-1-(4,5-difluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide
CID 162673556
prop-2-enyl (2S,3S,4S,5R,6S)-6-[3-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 162663029
2-[1-[[2-Amino-5-[3-methoxy-1-methyl-5-(methylaminomethyl)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid
CID 89816557
Methyl 2-[1-[[2-amino-5-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate
CID 89816581

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).