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

C23H17FN4O2 — CID 146000947

IUPAC3-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid
SMILESCn1ncc2ccc(-c3ccc4cnn(Cc5cc(F)cc(C(=O)O)c5)c4c3)cc21
InChIInChI=1S/C23H17FN4O2/c1-27-21-9-15(2-4-17(21)11-25-27)16-3-5-18-12-26-28(22(18)10-16)13-14-6-19(23(29)30)8-20(24)7-14/h2-12H,13H2,1H3,(H,29,30)
InChIKeyYPZYEHRDFSNOBR-UHFFFAOYSA-N
MW400.41 g/mol
LogP4.48
Rot. Bonds4

About 3-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid

3-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid (PubChem CID 146000947) has the molecular formula C23H17FN4O2 and a molecular weight of 400.41 g/mol. Its IUPAC name is 3-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid
PubChem CID146000947
Molecular FormulaC23H17FN4O2
Molecular Weight400.41 g/mol
Exact Mass400.13
IUPAC Name3-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid
SMILESCn1ncc2ccc(-c3ccc4cnn(Cc5cc(F)cc(C(=O)O)c5)c4c3)cc21
InChIInChI=1S/C23H17FN4O2/c1-27-21-9-15(2-4-17(21)11-25-27)16-3-5-18-12-26-28(22(18)10-16)13-14-6-19(23(29)30)8-20(24)7-14/h2-12H,13H2,1H3,(H,29,30)
InChIKeyYPZYEHRDFSNOBR-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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Related Compounds

4-[4-[[6-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indazol-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 16660329
1-Methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[4,5-b]indole-7-carboxylic acid
CID 157037442
3-[[6-[1-[(4-Fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 56589588
6-Phenyl-1-(pyridin-4-ylmethyl)indazole-4-carboxylic acid
CID 71601937
3-[[6-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682141
3-[[5-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682145
3-[[6-[1-[[4-(Trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682149
3-[[6-(1-Methylindol-6-yl)indol-1-yl]methyl]benzoic acid
CID 90682167
3-[[6-[1-[(3-Fluoro-5-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998971
CID 146000258
CID 146000258
CID 146001223
CID 146001223
1-(4,4-Difluorocyclohexyl)-3-propylindazole-5-carboxylic acid
CID 168273954

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid (CID 146000947) is 3-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid is Cn1ncc2ccc(-c3ccc4cnn(Cc5cc(F)cc(C(=O)O)c5)c4c3)cc21.
What is the InChIKey of 3-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid?
The InChIKey is YPZYEHRDFSNOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O2/c1-27-21-9-15(2-4-17(21)11-25-27)16-3-5-18-12-26-28(22(18)10-16)13-14-6-19(23(29)30)8-20(24)7-14/h2-12H,13H2,1H3,(H,29,30).
What are the key properties of 3-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid?
3-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 3-fluoro-5-[[6-(1-methylindazol-6-yl)indazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 146000947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).