Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid

C₆₀H₆₂F₆N₆O₇ — CID 167561286

About Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid

Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid (PubChem CID 167561286) has the molecular formula C₆₀H₆₂F₆N₆O₇ and a molecular weight of 1093.18 g/mol. Its IUPAC name is methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid.

Molecular Properties

• Compound Name: Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
• PubChem CID: 167561286
• Molecular Formula: C₆₀H₆₂F₆N₆O₇
• Molecular Weight: 1093.18 g/mol
• Exact Mass: 1092.46
• IUPAC Name: methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
• SMILES: CC(C)Cn1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)O.COC(=O)c1ccc([C@H](C)N)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2c3c(Cc4ccc(C(F)(F)F)cc4)cccc3nn2CC(C)C)cc1
• InChI: InChI=1S/C30H30F3N3O3.C20H19F3N2O2.C10H13NO2/c1-18(2)17-36-27(28(37)34-19(3)21-10-12-22(13-11-21)29(38)39-4)26-23(6-5-7-25(26)35-36)16-20-8-14-24(15-9-20)30(31,32)33;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;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h5-15,18-19H,16-17H2,1-4H3,(H,34,37);3-9,12H,10-11H2,1-2H3,(H,26,27);3-7H,11H2,1-2H3/t19-;;7-/m0.0/s1
• InChIKey: DRPFVVWWDHEDFF-KDKBDXHESA-N
• XLogP: 13.07
• TPSA: 180.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.18
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid?

The IUPAC name of Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid (CID 167561286) is methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid.

What is the SMILES notation for Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid?

The canonical SMILES for Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid is CC(C)Cn1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)O.COC(=O)c1ccc([C@H](C)N)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2c3c(Cc4ccc(C(F)(F)F)cc4)cccc3nn2CC(C)C)cc1.

What is the InChIKey of Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid?

The InChIKey is DRPFVVWWDHEDFF-KDKBDXHESA-N. The full InChI is InChI=1S/C30H30F3N3O3.C20H19F3N2O2.C10H13NO2/c1-18(2)17-36-27(28(37)34-19(3)21-10-12-22(13-11-21)29(38)39-4)26-23(6-5-7-25(26)35-36)16-20-8-14-24(15-9-20)30(31,32)33;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;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h5-15,18-19H,16-17H2,1-4H3,(H,34,37);3-9,12H,10-11H2,1-2H3,(H,26,27);3-7H,11H2,1-2H3/t19-;;7-/m0.0/s1.

What are the key properties of Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid?

Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid has a molecular weight of 1093.18 g/mol, XLogP of 13.07, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid is sourced from PubChem (CID 167561286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167561286 — identifiers, structure, computed properties (public domain)

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