4-[[5-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid

C23H15F4N3O3 — CID 24956652

IUPAC4-[[5-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2nn(Cc3cccc(C(F)(F)F)c3)c3ccc(F)cc23)cc1
InChIInChI=1S/C23H15F4N3O3/c24-16-6-9-19-18(11-16)20(21(31)28-17-7-4-14(5-8-17)22(32)33)29-30(19)12-13-2-1-3-15(10-13)23(25,26)27/h1-11H,12H2,(H,28,31)(H,32,33)
InChIKeyIEYXBAKUVQFRRM-UHFFFAOYSA-N
MW457.38 g/mol
LogP5.19
Rot. Bonds5

About 4-[[5-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid

4-[[5-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid (PubChem CID 24956652) has the molecular formula C23H15F4N3O3 and a molecular weight of 457.38 g/mol. Its IUPAC name is 4-[[5-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid
PubChem CID24956652
Molecular FormulaC23H15F4N3O3
Molecular Weight457.38 g/mol
Exact Mass457.10
IUPAC Name4-[[5-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2nn(Cc3cccc(C(F)(F)F)c3)c3ccc(F)cc23)cc1
InChIInChI=1S/C23H15F4N3O3/c24-16-6-9-19-18(11-16)20(21(31)28-17-7-4-14(5-8-17)22(32)33)29-30(19)12-13-2-1-3-15(10-13)23(25,26)27/h1-11H,12H2,(H,28,31)(H,32,33)
InChIKeyIEYXBAKUVQFRRM-UHFFFAOYSA-N
XLogP5.19
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.38
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[5-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid (CID 24956652) is 4-[[5-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[5-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2nn(Cc3cccc(C(F)(F)F)c3)c3ccc(F)cc23)cc1.
What is the InChIKey of 4-[[5-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid?
The InChIKey is IEYXBAKUVQFRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4N3O3/c24-16-6-9-19-18(11-16)20(21(31)28-17-7-4-14(5-8-17)22(32)33)29-30(19)12-13-2-1-3-15(10-13)23(25,26)27/h1-11H,12H2,(H,28,31)(H,32,33).
What are the key properties of 4-[[5-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid?
4-[[5-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid has a molecular weight of 457.38 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 24956652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).