4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C23H13F4N3O2 — CID 155285143

IUPAC4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C(F)(F)F)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C23H13F4N3O2/c24-15-5-7-16(8-6-15)30-19-9-14-11-28-29-18(14)10-17(19)20(21(30)23(25,26)27)12-1-3-13(4-2-12)22(31)32/h1-11H,(H,28,29)(H,31,32)
InChIKeyIMBWACJDEYMJMC-UHFFFAOYSA-N
MW439.37 g/mol
LogP6.03
Rot. Bonds3

About 4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155285143) has the molecular formula C23H13F4N3O2 and a molecular weight of 439.37 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155285143
Molecular FormulaC23H13F4N3O2
Molecular Weight439.37 g/mol
Exact Mass439.09
IUPAC Name4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C(F)(F)F)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C23H13F4N3O2/c24-15-5-7-16(8-6-15)30-19-9-14-11-28-29-18(14)10-17(19)20(21(30)23(25,26)27)12-1-3-13(4-2-12)22(31)32/h1-11H,(H,28,29)(H,31,32)
InChIKeyIMBWACJDEYMJMC-UHFFFAOYSA-N
XLogP6.03
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.37
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-ethylindol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 20109894
3-(1-butylindol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 145974412
3-(1-propan-2-ylindol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 145976300
2-(1H-indazol-3-yl)-1H-indole-6-carboxylic acid
CID 135445358
3-(1-benzylindol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 70695124
3-Fluoro-5-[[6-(1-methylindol-6-yl)indazol-1-yl]methyl]benzoic acid
CID 145999003
3-Fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 146000084
3-Fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 155525776
4-{N-[3-(4-Fluorophenyl)-1H-Indazol-5-Yl]Carbamoyl}Benzoic Acid
CID 22479855
4-[N-(3-(4-Pyridyl)-1H-Indazol-5-Yl)Carbamoyl]Benzoic Acid
CID 22479866
3-Fluoro-4-[4-fluoro-1-[(2-pyrazol-1-ylphenyl)methyl]indazol-3-yl]benzoic acid
CID 73295204
US11414384, Example 138 Isomer 1
CID 156115003

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155285143) is 4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is O=C(O)c1ccc(-c2c(C(F)(F)F)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is IMBWACJDEYMJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F4N3O2/c24-15-5-7-16(8-6-15)30-19-9-14-11-28-29-18(14)10-17(19)20(21(30)23(25,26)27)12-1-3-13(4-2-12)22(31)32/h1-11H,(H,28,29)(H,31,32).
What are the key properties of 4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 439.37 g/mol, XLogP of 6.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155285143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).