2-[[3-(3-ethylphenyl)-1-(2-methylquinolin-4-yl)pyrazol-5-yl]amino]-5-fluorobenzoic acid

C28H23FN4O2 — CID 71211670

IUPAC2-[[3-(3-ethylphenyl)-1-(2-methylquinolin-4-yl)pyrazol-5-yl]amino]-5-fluorobenzoic acid
SMILESCCc1cccc(-c2cc(Nc3ccc(F)cc3C(=O)O)n(-c3cc(C)nc4ccccc34)n2)c1
InChIInChI=1S/C28H23FN4O2/c1-3-18-7-6-8-19(14-18)25-16-27(31-24-12-11-20(29)15-22(24)28(34)35)33(32-25)26-13-17(2)30-23-10-5-4-9-21(23)26/h4-16,31H,3H2,1-2H3,(H,34,35)
InChIKeyZNSKLKQUSRRIPF-UHFFFAOYSA-N
MW466.52 g/mol
LogP6.54
Rot. Bonds6

About 2-[[3-(3-ethylphenyl)-1-(2-methylquinolin-4-yl)pyrazol-5-yl]amino]-5-fluorobenzoic acid

2-[[3-(3-ethylphenyl)-1-(2-methylquinolin-4-yl)pyrazol-5-yl]amino]-5-fluorobenzoic acid (PubChem CID 71211670) has the molecular formula C28H23FN4O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-[[3-(3-ethylphenyl)-1-(2-methylquinolin-4-yl)pyrazol-5-yl]amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[3-(3-ethylphenyl)-1-(2-methylquinolin-4-yl)pyrazol-5-yl]amino]-5-fluorobenzoic acid
PubChem CID71211670
Molecular FormulaC28H23FN4O2
Molecular Weight466.52 g/mol
Exact Mass466.18
IUPAC Name2-[[3-(3-ethylphenyl)-1-(2-methylquinolin-4-yl)pyrazol-5-yl]amino]-5-fluorobenzoic acid
SMILESCCc1cccc(-c2cc(Nc3ccc(F)cc3C(=O)O)n(-c3cc(C)nc4ccccc34)n2)c1
InChIInChI=1S/C28H23FN4O2/c1-3-18-7-6-8-19(14-18)25-16-27(31-24-12-11-20(29)15-22(24)28(34)35)33(32-25)26-13-17(2)30-23-10-5-4-9-21(23)26/h4-16,31H,3H2,1-2H3,(H,34,35)
InChIKeyZNSKLKQUSRRIPF-UHFFFAOYSA-N
XLogP6.54
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-ethylphenyl)-1-(2-methylquinolin-4-yl)pyrazol-5-yl]amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[[3-(3-ethylphenyl)-1-(2-methylquinolin-4-yl)pyrazol-5-yl]amino]-5-fluorobenzoic acid (CID 71211670) is 2-[[3-(3-ethylphenyl)-1-(2-methylquinolin-4-yl)pyrazol-5-yl]amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[3-(3-ethylphenyl)-1-(2-methylquinolin-4-yl)pyrazol-5-yl]amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[3-(3-ethylphenyl)-1-(2-methylquinolin-4-yl)pyrazol-5-yl]amino]-5-fluorobenzoic acid is CCc1cccc(-c2cc(Nc3ccc(F)cc3C(=O)O)n(-c3cc(C)nc4ccccc34)n2)c1.
What is the InChIKey of 2-[[3-(3-ethylphenyl)-1-(2-methylquinolin-4-yl)pyrazol-5-yl]amino]-5-fluorobenzoic acid?
The InChIKey is ZNSKLKQUSRRIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O2/c1-3-18-7-6-8-19(14-18)25-16-27(31-24-12-11-20(29)15-22(24)28(34)35)33(32-25)26-13-17(2)30-23-10-5-4-9-21(23)26/h4-16,31H,3H2,1-2H3,(H,34,35).
What are the key properties of 2-[[3-(3-ethylphenyl)-1-(2-methylquinolin-4-yl)pyrazol-5-yl]amino]-5-fluorobenzoic acid?
2-[[3-(3-ethylphenyl)-1-(2-methylquinolin-4-yl)pyrazol-5-yl]amino]-5-fluorobenzoic acid has a molecular weight of 466.52 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-ethylphenyl)-1-(2-methylquinolin-4-yl)pyrazol-5-yl]amino]-5-fluorobenzoic acid is sourced from PubChem (CID 71211670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).