2-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid

C23H17FN4O2 — CID 155546484

IUPAC2-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid
SMILESCn1ncc2ccc(-c3ccc4cnn(Cc5ccc(F)c(C(=O)O)c5)c4c3)cc21
InChIInChI=1S/C23H17FN4O2/c1-27-21-9-15(3-5-17(21)11-25-27)16-4-6-18-12-26-28(22(18)10-16)13-14-2-7-20(24)19(8-14)23(29)30/h2-12H,13H2,1H3,(H,29,30)
InChIKeyXJRCQTBZGGBOMT-UHFFFAOYSA-N
MW400.41 g/mol
LogP4.48
Rot. Bonds4

About 2-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid

2-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid (PubChem CID 155546484) has the molecular formula C23H17FN4O2 and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid
PubChem CID155546484
Molecular FormulaC23H17FN4O2
Molecular Weight400.41 g/mol
Exact Mass400.13
IUPAC Name2-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid
SMILESCn1ncc2ccc(-c3ccc4cnn(Cc5ccc(F)c(C(=O)O)c5)c4c3)cc21
InChIInChI=1S/C23H17FN4O2/c1-27-21-9-15(3-5-17(21)11-25-27)16-4-6-18-12-26-28(22(18)10-16)13-14-2-7-20(24)19(8-14)23(29)30/h2-12H,13H2,1H3,(H,29,30)
InChIKeyXJRCQTBZGGBOMT-UHFFFAOYSA-N
XLogP4.48
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid (CID 155546484) is 2-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid is Cn1ncc2ccc(-c3ccc4cnn(Cc5ccc(F)c(C(=O)O)c5)c4c3)cc21.
What is the InChIKey of 2-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid?
The InChIKey is XJRCQTBZGGBOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O2/c1-27-21-9-15(3-5-17(21)11-25-27)16-4-6-18-12-26-28(22(18)10-16)13-14-2-7-20(24)19(8-14)23(29)30/h2-12H,13H2,1H3,(H,29,30).
What are the key properties of 2-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid?
2-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid has a molecular weight of 400.41 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 155546484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).