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

C23H25F3N4O2 — CID 144894490

IUPACethane;1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCC.CC(C)Cn1ncc2cc(C(F)(F)F)cc(Cn3cnc4cc(C(=O)O)ccc43)c21
InChIInChI=1S/C21H19F3N4O2.C2H6/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;1-2/h3-8,11-12H,9-10H2,1-2H3,(H,29,30);1-2H3
InChIKeyHQVJIACHIQCQBP-UHFFFAOYSA-N
MW446.47 g/mol
LogP5.83
Rot. Bonds5

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

ethane;1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 144894490) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is ethane;1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Nameethane;1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID144894490
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Nameethane;1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCC.CC(C)Cn1ncc2cc(C(F)(F)F)cc(Cn3cnc4cc(C(=O)O)ccc43)c21
InChIInChI=1S/C21H19F3N4O2.C2H6/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;1-2/h3-8,11-12H,9-10H2,1-2H3,(H,29,30);1-2H3
InChIKeyHQVJIACHIQCQBP-UHFFFAOYSA-N
XLogP5.83
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethane;1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037366
4-Cyclohexyl-2-methylpyrazolo[4,3-b]indole-7-carboxylic acid
CID 157037881
4-Cyclohexyl-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 168279014
4-[1-[3-(1-piperidyl)propyl]-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
CID 71463558
2-Imidazol-1-ylmethyl-1,3-dimethyl-1H-indole-5-carboxylic acid
CID 13663102
1-[2-(Dimethylamino)ethyl]-2-(9-ethyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
CID 76281184
1-(Cyclopropylmethyl)-2-[9-(cyclopropylmethyl)carbazol-3-yl]benzimidazole-5-carboxylic acid
CID 76282475
1-(Cyclopropylmethyl)-2-(9-methyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
CID 76282476
2-(9-Ethyl-9H-carbazol-3-yl)-1-isopropyl-1H-benzimidazole-5-carboxylic acid
CID 76283950
2-(9-Ethyl-9H-carbazol-3-y1)-1-methyl-1 H-benzimidazole-5-carboxylic acid
CID 76283951
1-(cyclopropylmethyl)-2-(9-ethyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
CID 76284214
2-(9-Ethyl-9H-carbazol-3-yl)-1-(3-methoxypropyl)-1H-benzimidazole-5-carboxylic acid
CID 76284215

Frequently Asked Questions

What is the IUPAC name of ethane;1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of ethane;1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid (CID 144894490) is ethane;1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for ethane;1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for ethane;1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid is CC.CC(C)Cn1ncc2cc(C(F)(F)F)cc(Cn3cnc4cc(C(=O)O)ccc43)c21.
What is the InChIKey of ethane;1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is HQVJIACHIQCQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2.C2H6/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;1-2/h3-8,11-12H,9-10H2,1-2H3,(H,29,30);1-2H3.
What are the key properties of ethane;1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid?
ethane;1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 446.47 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 144894490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).