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

C₅₈H₅₈F₆N₆O₇ — CID 167592245

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

Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid (PubChem CID 167592245) has the molecular formula C₅₈H₅₈F₆N₆O₇ and a molecular weight of 1065.12 g/mol. Its IUPAC name is methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid.

Molecular Properties

• Compound Name: Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
• PubChem CID: 167592245
• Molecular Formula: C₅₈H₅₈F₆N₆O₇
• Molecular Weight: 1065.12 g/mol
• Exact Mass: 1064.43
• IUPAC Name: methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
• SMILES: CC(C)n1nc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.COC(=O)c1ccc([C@H](C)N)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2nn(C(C)C)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1
• InChI: InChI=1S/C29H28F3N3O3.C19H17F3N2O2.C10H13NO2/c1-17(2)35-24-7-5-6-22(16-19-8-14-23(15-9-19)29(30,31)32)25(24)26(34-35)27(36)33-18(3)20-10-12-21(13-11-20)28(37)38-4;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;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h5-15,17-18H,16H2,1-4H3,(H,33,36);3-9,11H,10H2,1-2H3,(H,25,26);3-7H,11H2,1-2H3/t18-;;7-/m0.0/s1
• InChIKey: IOTXXKYLESHNAM-YGUFVOKNSA-N
• XLogP: 12.92
• TPSA: 180.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.12
LogP ≤ 5	12.92
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-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid?

The IUPAC name of Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid (CID 167592245) is methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-propan-2-yl-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-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid?

The canonical SMILES for Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid is CC(C)n1nc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.COC(=O)c1ccc([C@H](C)N)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2nn(C(C)C)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.

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

The InChIKey is IOTXXKYLESHNAM-YGUFVOKNSA-N. The full InChI is InChI=1S/C29H28F3N3O3.C19H17F3N2O2.C10H13NO2/c1-17(2)35-24-7-5-6-22(16-19-8-14-23(15-9-19)29(30,31)32)25(24)26(34-35)27(36)33-18(3)20-10-12-21(13-11-20)28(37)38-4;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;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h5-15,17-18H,16H2,1-4H3,(H,33,36);3-9,11H,10H2,1-2H3,(H,25,26);3-7H,11H2,1-2H3/t18-;;7-/m0.0/s1.

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

Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid has a molecular weight of 1065.12 g/mol, XLogP of 12.92, 13 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-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid is sourced from PubChem (CID 167592245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167592245 — identifiers, structure, computed properties (public domain)

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