sodium;methane;methyl 1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide

C40H41F6N4NaO5 — CID 167653215

IUPACsodium;methane;methyl 1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide
SMILESC.CC(C)n1nc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.COC(=O)c1nn(C(C)C)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.[Na+].[OH-]
InChIInChI=1S/C20H19F3N2O2.C19H17F3N2O2.CH4.Na.H2O/c1-12(2)25-16-6-4-5-14(17(16)18(24-25)19(26)27-3)11-13-7-9-15(10-8-13)20(21,22)23;1-11(2)24-15-5-3-4-13(16(15)17(23-24)18(25)26)10-12-6-8-14(9-7-12)19(20,21)22;;;/h4-10,12H,11H2,1-3H3;3-9,11H,10H2,1-2H3,(H,25,26);1H4;;1H2/q;;;+1;/p-1
InChIKeyQWNWKRYJIOMRRT-UHFFFAOYSA-M
MW794.77 g/mol
LogP7.40
Rot. Bonds8

About sodium;methane;methyl 1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide

sodium;methane;methyl 1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide (PubChem CID 167653215) has the molecular formula C40H41F6N4NaO5 and a molecular weight of 794.77 g/mol. Its IUPAC name is sodium;methane;methyl 1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide.

Molecular Properties

Compound Namesodium;methane;methyl 1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide
PubChem CID167653215
Molecular FormulaC40H41F6N4NaO5
Molecular Weight794.77 g/mol
Exact Mass794.29
IUPAC Namesodium;methane;methyl 1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide
SMILESC.CC(C)n1nc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.COC(=O)c1nn(C(C)C)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.[Na+].[OH-]
InChIInChI=1S/C20H19F3N2O2.C19H17F3N2O2.CH4.Na.H2O/c1-12(2)25-16-6-4-5-14(17(16)18(24-25)19(26)27-3)11-13-7-9-15(10-8-13)20(21,22)23;1-11(2)24-15-5-3-4-13(16(15)17(23-24)18(25)26)10-12-6-8-14(9-7-12)19(20,21)22;;;/h4-10,12H,11H2,1-3H3;3-9,11H,10H2,1-2H3,(H,25,26);1H4;;1H2/q;;;+1;/p-1
InChIKeyQWNWKRYJIOMRRT-UHFFFAOYSA-M
XLogP7.40
TPSA129.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.77
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze sodium;methane;methyl 1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide 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

Xinidamine
CID 68675
1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic Acid
CID 11537706
1-[[2,6-bis(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic Acid
CID 11538306
1H-Indazole-3-carboxylic acid, 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-
CID 11574601
1H-Indazole-3-carboxylic acid, 1-[[2-(trifluoromethyl)phenyl]methyl]-
CID 11580566
Methyl 1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate
CID 11682185
1-[[4-(Trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
CID 14420686
1-[(2,4-Difluorophenyl)methyl]-6-methylindazole-3-carboxylic acid
CID 58182963
Methyl 1-[(2,4-difluorophenyl)methyl]-6-methylindazole-3-carboxylate
CID 58182964
Methyl 6-(difluoromethyl)-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate
CID 66887230
1-[(4-Fluoro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid
CID 66887869
1-[(2-Fluoro-4-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid
CID 66888063

Frequently Asked Questions

What is the IUPAC name of sodium;methane;methyl 1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide?
The IUPAC name of sodium;methane;methyl 1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide (CID 167653215) is sodium;methane;methyl 1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide.
What is the SMILES notation for sodium;methane;methyl 1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide?
The canonical SMILES for sodium;methane;methyl 1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide is C.CC(C)n1nc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.COC(=O)c1nn(C(C)C)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.[Na+].[OH-].
What is the InChIKey of sodium;methane;methyl 1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide?
The InChIKey is QWNWKRYJIOMRRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19F3N2O2.C19H17F3N2O2.CH4.Na.H2O/c1-12(2)25-16-6-4-5-14(17(16)18(24-25)19(26)27-3)11-13-7-9-15(10-8-13)20(21,22)23;1-11(2)24-15-5-3-4-13(16(15)17(23-24)18(25)26)10-12-6-8-14(9-7-12)19(20,21)22;;;/h4-10,12H,11H2,1-3H3;3-9,11H,10H2,1-2H3,(H,25,26);1H4;;1H2/q;;;+1;/p-1.
What are the key properties of sodium;methane;methyl 1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide?
sodium;methane;methyl 1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide has a molecular weight of 794.77 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methane;methyl 1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide is sourced from PubChem (CID 167653215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).