1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate

C₅₆H₅₄F₆N₆O₇ — CID 167580384

About 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate

1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate (PubChem CID 167580384) has the molecular formula C₅₆H₅₄F₆N₆O₇ and a molecular weight of 1037.07 g/mol. Its IUPAC name is 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
• PubChem CID: 167580384
• Molecular Formula: C₅₆H₅₄F₆N₆O₇
• Molecular Weight: 1037.07 g/mol
• Exact Mass: 1036.40
• IUPAC Name: 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
• SMILES: CCn1nc(C(=O)N[C@@H](C)c2ccc(C(=O)OC)cc2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.CCn1nc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.COC(=O)c1ccc([C@H](C)N)cc1
• InChI: InChI=1S/C28H26F3N3O3.C18H15F3N2O2.C10H13NO2/c1-4-34-23-7-5-6-21(16-18-8-14-22(15-9-18)28(29,30)31)24(23)25(33-34)26(35)32-17(2)19-10-12-20(13-11-19)27(36)37-3;1-2-23-14-5-3-4-12(15(14)16(22-23)17(24)25)10-11-6-8-13(9-7-11)18(19,20)21;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h5-15,17H,4,16H2,1-3H3,(H,32,35);3-9H,2,10H2,1H3,(H,24,25);3-7H,11H2,1-2H3/t17-;;7-/m0.0/s1
• InChIKey: HCHCUZCCYDPNSI-WROKDZKASA-N
• XLogP: 11.80
• TPSA: 180.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.07
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?

The IUPAC name of 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate (CID 167580384) is 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate.

What is the SMILES notation for 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?

The canonical SMILES for 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate is CCn1nc(C(=O)N[C@@H](C)c2ccc(C(=O)OC)cc2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.CCn1nc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.COC(=O)c1ccc([C@H](C)N)cc1.

What is the InChIKey of 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?

The InChIKey is HCHCUZCCYDPNSI-WROKDZKASA-N. The full InChI is InChI=1S/C28H26F3N3O3.C18H15F3N2O2.C10H13NO2/c1-4-34-23-7-5-6-21(16-18-8-14-22(15-9-18)28(29,30)31)24(23)25(33-34)26(35)32-17(2)19-10-12-20(13-11-19)27(36)37-3;1-2-23-14-5-3-4-12(15(14)16(22-23)17(24)25)10-11-6-8-13(9-7-11)18(19,20)21;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h5-15,17H,4,16H2,1-3H3,(H,32,35);3-9H,2,10H2,1H3,(H,24,25);3-7H,11H2,1-2H3/t17-;;7-/m0.0/s1.

What are the key properties of 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?

1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 1037.07 g/mol, XLogP of 11.80, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 167580384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167580384 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.