1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid

C21H19F3N4O2 — CID 118251605

IUPAC1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCC(C)Cn1ncc2cc(C(F)(F)F)cc(Cn3cnc4cc(C(=O)O)ccc43)c21
InChIInChI=1S/C21H19F3N4O2/c1-12(2)9-28-19-14(8-26-28)5-16(21(22,23)24)6-15(19)10-27-11-25-17-7-13(20(29)30)3-4-18(17)27/h3-8,11-12H,9-10H2,1-2H3,(H,29,30)
InChIKeyJDNJYMINOUPSEI-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.81
Rot. Bonds5

About 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid

1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 118251605) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID118251605
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCC(C)Cn1ncc2cc(C(F)(F)F)cc(Cn3cnc4cc(C(=O)O)ccc43)c21
InChIInChI=1S/C21H19F3N4O2/c1-12(2)9-28-19-14(8-26-28)5-16(21(22,23)24)6-15(19)10-27-11-25-17-7-13(20(29)30)3-4-18(17)27/h3-8,11-12H,9-10H2,1-2H3,(H,29,30)
InChIKeyJDNJYMINOUPSEI-UHFFFAOYSA-N
XLogP4.81
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid (CID 118251605) is 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid is CC(C)Cn1ncc2cc(C(F)(F)F)cc(Cn3cnc4cc(C(=O)O)ccc43)c21.
What is the InChIKey of 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is JDNJYMINOUPSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-12(2)9-28-19-14(8-26-28)5-16(21(22,23)24)6-15(19)10-27-11-25-17-7-13(20(29)30)3-4-18(17)27/h3-8,11-12H,9-10H2,1-2H3,(H,29,30).
What are the key properties of 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid?
1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 416.40 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 118251605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).