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

C43H41F6N4NaO7 — CID 167590486

IUPACsodium;methyl 1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide
SMILESCOC(=O)c1nn(C2CCCCO2)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.O=C(O)c1nn(C2CCCCO2)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.[Na+].[OH-]
InChIInChI=1S/C22H21F3N2O3.C21H19F3N2O3.Na.H2O/c1-29-21(28)20-19-15(13-14-8-10-16(11-9-14)22(23,24)25)5-4-6-17(19)27(26-20)18-7-2-3-12-30-18;22-21(23,24)15-9-7-13(8-10-15)12-14-4-3-5-16-18(14)19(20(27)28)25-26(16)17-6-1-2-11-29-17;;/h4-6,8-11,18H,2-3,7,12-13H2,1H3;3-5,7-10,17H,1-2,6,11-12H2,(H,27,28);;1H2/q;;+1;/p-1
InChIKeyIJGORGCDVKPGKZ-UHFFFAOYSA-M
MW862.80 g/mol
LogP7.00
Rot. Bonds8

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

sodium;methyl 1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide (PubChem CID 167590486) has the molecular formula C43H41F6N4NaO7 and a molecular weight of 862.80 g/mol. Its IUPAC name is sodium;methyl 1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide.

Molecular Properties

Compound Namesodium;methyl 1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide
PubChem CID167590486
Molecular FormulaC43H41F6N4NaO7
Molecular Weight862.80 g/mol
Exact Mass862.28
IUPAC Namesodium;methyl 1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide
SMILESCOC(=O)c1nn(C2CCCCO2)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.O=C(O)c1nn(C2CCCCO2)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.[Na+].[OH-]
InChIInChI=1S/C22H21F3N2O3.C21H19F3N2O3.Na.H2O/c1-29-21(28)20-19-15(13-14-8-10-16(11-9-14)22(23,24)25)5-4-6-17(19)27(26-20)18-7-2-3-12-30-18;22-21(23,24)15-9-7-13(8-10-15)12-14-4-3-5-16-18(14)19(20(27)28)25-26(16)17-6-1-2-11-29-17;;/h4-6,8-11,18H,2-3,7,12-13H2,1H3;3-5,7-10,17H,1-2,6,11-12H2,(H,27,28);;1H2/q;;+1;/p-1
InChIKeyIJGORGCDVKPGKZ-UHFFFAOYSA-M
XLogP7.00
TPSA147.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.80
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

Methyl 1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate
CID 11682185
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
Methyl 1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazole-3-carboxylate
CID 66888106
1-[(2,4-Difluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid
CID 66888710
Methyl 1-[(4-fluoro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate
CID 66889002
Methyl 1-[(2-fluoro-4-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate
CID 66889021
Methyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylate;4-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-2-carboxylic acid
CID 87301789
Ethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylate;5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylic acid
CID 87301802
Ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
CID 87301894
Ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
CID 87302299
ethyl 3-methyl-1-((1-methyl-1H-pyrazol-4-yl)methyl)-4-(1-(tetrahydro-2H-pyran-2-yl)-6-(trifluoromethyl)-1H-indazol-4-yl)-1H-pyrazole-5-carboxylate
CID 89782954

Frequently Asked Questions

What is the IUPAC name of sodium;methyl 1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide?
The IUPAC name of sodium;methyl 1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide (CID 167590486) is sodium;methyl 1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide.
What is the SMILES notation for sodium;methyl 1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide?
The canonical SMILES for sodium;methyl 1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide is COC(=O)c1nn(C2CCCCO2)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.O=C(O)c1nn(C2CCCCO2)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.[Na+].[OH-].
What is the InChIKey of sodium;methyl 1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide?
The InChIKey is IJGORGCDVKPGKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21F3N2O3.C21H19F3N2O3.Na.H2O/c1-29-21(28)20-19-15(13-14-8-10-16(11-9-14)22(23,24)25)5-4-6-17(19)27(26-20)18-7-2-3-12-30-18;22-21(23,24)15-9-7-13(8-10-15)12-14-4-3-5-16-18(14)19(20(27)28)25-26(16)17-6-1-2-11-29-17;;/h4-6,8-11,18H,2-3,7,12-13H2,1H3;3-5,7-10,17H,1-2,6,11-12H2,(H,27,28);;1H2/q;;+1;/p-1.
What are the key properties of sodium;methyl 1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide?
sodium;methyl 1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide has a molecular weight of 862.80 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methyl 1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide is sourced from PubChem (CID 167590486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).