ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid

C48H36F6N6O6 — CID 160707428

IUPACethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid
SMILESCCOC(=O)c1n[nH]c2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc12.CCn1nc(C(=O)O)c2ccc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)cc21
InChIInChI=1S/2C24H18F3N3O3/c1-2-30-20-13-15(9-10-19(20)21(29-30)23(32)33)14-5-4-8-18(12-14)28-22(31)16-6-3-7-17(11-16)24(25,26)27;1-2-33-23(32)21-19-10-9-15(13-20(19)29-30-21)14-5-4-8-18(12-14)28-22(31)16-6-3-7-17(11-16)24(25,26)27/h3-13H,2H2,1H3,(H,28,31)(H,32,33);3-13H,2H2,1H3,(H,28,31)(H,29,30)
InChIKeyRRKHAFTVWKYUDI-UHFFFAOYSA-N
MW906.84 g/mol
LogP11.37
Rot. Bonds10

About ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid

ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid (PubChem CID 160707428) has the molecular formula C48H36F6N6O6 and a molecular weight of 906.84 g/mol. Its IUPAC name is ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid
PubChem CID160707428
Molecular FormulaC48H36F6N6O6
Molecular Weight906.84 g/mol
Exact Mass906.26
IUPAC Nameethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid
SMILESCCOC(=O)c1n[nH]c2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc12.CCn1nc(C(=O)O)c2ccc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)cc21
InChIInChI=1S/2C24H18F3N3O3/c1-2-30-20-13-15(9-10-19(20)21(29-30)23(32)33)14-5-4-8-18(12-14)28-22(31)16-6-3-7-17(11-16)24(25,26)27;1-2-33-23(32)21-19-10-9-15(13-20(19)29-30-21)14-5-4-8-18(12-14)28-22(31)16-6-3-7-17(11-16)24(25,26)27/h3-13H,2H2,1H3,(H,28,31)(H,32,33);3-13H,2H2,1H3,(H,28,31)(H,29,30)
InChIKeyRRKHAFTVWKYUDI-UHFFFAOYSA-N
XLogP11.37
TPSA168.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.84
LogP ≤ 511.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid with MolForge

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Related Compounds

ethyl 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
CID 46234241
ethyl 6-(4-(3-(trifluoromethyl)benzamido)phenyl)-1H-indazole-3-carboxylate
CID 46234711
ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate
CID 46235175
ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
CID 46235932
methyl 6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
CID 46236103
2-[[3-[2-[(4-Fluorophenyl)methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoate
CID 67186339
ethyl 6-[3-[[3-(fluoromethyl)-5-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
CID 67679665
6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid
CID 68621517
6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid
CID 68622278
ethyl 6-[4-[[4-iodo-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
CID 70882055
N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
CID 87301679
2-[[3-[2-[[3-(Trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoate
CID 87301706

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid?
The IUPAC name of ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid (CID 160707428) is ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid.
What is the SMILES notation for ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid?
The canonical SMILES for ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid is CCOC(=O)c1n[nH]c2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc12.CCn1nc(C(=O)O)c2ccc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)cc21.
What is the InChIKey of ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid?
The InChIKey is RRKHAFTVWKYUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H18F3N3O3/c1-2-30-20-13-15(9-10-19(20)21(29-30)23(32)33)14-5-4-8-18(12-14)28-22(31)16-6-3-7-17(11-16)24(25,26)27;1-2-33-23(32)21-19-10-9-15(13-20(19)29-30-21)14-5-4-8-18(12-14)28-22(31)16-6-3-7-17(11-16)24(25,26)27/h3-13H,2H2,1H3,(H,28,31)(H,32,33);3-13H,2H2,1H3,(H,28,31)(H,29,30).
What are the key properties of ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid?
ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid has a molecular weight of 906.84 g/mol, XLogP of 11.37, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate;1-ethyl-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid is sourced from PubChem (CID 160707428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).