sodium;methyl 2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide

C41H41F6N4NaO5 — CID 167676350

IUPACsodium;methyl 2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide
SMILESCC(C)Cn1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)O.COC(=O)c1c2c(Cc3ccc(C(F)(F)F)cc3)cccc2nn1CC(C)C.[Na+].[OH-]
InChIInChI=1S/C21H21F3N2O2.C20H19F3N2O2.Na.H2O/c1-13(2)12-26-19(20(27)28-3)18-15(5-4-6-17(18)25-26)11-14-7-9-16(10-8-14)21(22,23)24;1-12(2)11-25-18(19(26)27)17-14(4-3-5-16(17)24-25)10-13-6-8-15(9-7-13)20(21,22)23;;/h4-10,13H,11-12H2,1-3H3;3-9,12H,10-11H2,1-2H3,(H,26,27);;1H2/q;;+1;/p-1
InChIKeyUWIQMTAOOBMQLB-UHFFFAOYSA-M
MW806.78 g/mol
LogP6.92
Rot. Bonds10

About sodium;methyl 2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide

sodium;methyl 2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide (PubChem CID 167676350) has the molecular formula C41H41F6N4NaO5 and a molecular weight of 806.78 g/mol. Its IUPAC name is sodium;methyl 2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide.

Molecular Properties

Compound Namesodium;methyl 2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide
PubChem CID167676350
Molecular FormulaC41H41F6N4NaO5
Molecular Weight806.78 g/mol
Exact Mass806.29
IUPAC Namesodium;methyl 2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide
SMILESCC(C)Cn1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)O.COC(=O)c1c2c(Cc3ccc(C(F)(F)F)cc3)cccc2nn1CC(C)C.[Na+].[OH-]
InChIInChI=1S/C21H21F3N2O2.C20H19F3N2O2.Na.H2O/c1-13(2)12-26-19(20(27)28-3)18-15(5-4-6-17(18)25-26)11-14-7-9-16(10-8-14)21(22,23)24;1-12(2)11-25-18(19(26)27)17-14(4-3-5-16(17)24-25)10-13-6-8-15(9-7-13)20(21,22)23;;/h4-10,13H,11-12H2,1-3H3;3-9,12H,10-11H2,1-2H3,(H,26,27);;1H2/q;;+1;/p-1
InChIKeyUWIQMTAOOBMQLB-UHFFFAOYSA-M
XLogP6.92
TPSA129.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.78
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze sodium;methyl 2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;methyl 2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide?
The IUPAC name of sodium;methyl 2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide (CID 167676350) is sodium;methyl 2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide.
What is the SMILES notation for sodium;methyl 2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide?
The canonical SMILES for sodium;methyl 2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide is CC(C)Cn1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)O.COC(=O)c1c2c(Cc3ccc(C(F)(F)F)cc3)cccc2nn1CC(C)C.[Na+].[OH-].
What is the InChIKey of sodium;methyl 2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide?
The InChIKey is UWIQMTAOOBMQLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21F3N2O2.C20H19F3N2O2.Na.H2O/c1-13(2)12-26-19(20(27)28-3)18-15(5-4-6-17(18)25-26)11-14-7-9-16(10-8-14)21(22,23)24;1-12(2)11-25-18(19(26)27)17-14(4-3-5-16(17)24-25)10-13-6-8-15(9-7-13)20(21,22)23;;/h4-10,13H,11-12H2,1-3H3;3-9,12H,10-11H2,1-2H3,(H,26,27);;1H2/q;;+1;/p-1.
What are the key properties of sodium;methyl 2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide?
sodium;methyl 2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide has a molecular weight of 806.78 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methyl 2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide is sourced from PubChem (CID 167676350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).