Sodium;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid;hydroxide

C₅₇H₅₅F₆N₆NaO₇ — CID 167579612

About Sodium;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid;hydroxide

Sodium;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid;hydroxide (PubChem CID 167579612) has the molecular formula C₅₇H₅₅F₆N₆NaO₇ and a molecular weight of 1073.08 g/mol. Its IUPAC name is sodium;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid;hydroxide.

Molecular Properties

• Compound Name: Sodium;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid;hydroxide
• PubChem CID: 167579612
• Molecular Formula: C₅₇H₅₅F₆N₆NaO₇
• Molecular Weight: 1073.08 g/mol
• Exact Mass: 1072.39
• IUPAC Name: sodium;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid;hydroxide
• SMILES: CC(C)n1nc(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.COC(=O)c1ccc([C@H](C)NC(=O)c2nn(C(C)C)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.[Na+].[OH-]
• InChI: InChI=1S/C29H28F3N3O3.C28H26F3N3O3.Na.H2O/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;1-16(2)34-23-6-4-5-21(15-18-7-13-22(14-8-18)28(29,30)31)24(23)25(33-34)26(35)32-17(3)19-9-11-20(12-10-19)27(36)37;;/h5-15,17-18H,16H2,1-4H3,(H,33,36);4-14,16-17H,15H2,1-3H3,(H,32,35)(H,36,37);;1H2/q;;+1;/p-1/t18-;17-;;/m00../s1
• InChIKey: GZRVIFTZFJAMNE-HLUWFSQJSA-M
• XLogP: 9.75
• TPSA: 187.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.08
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of Sodium;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid;hydroxide?

The IUPAC name of Sodium;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid;hydroxide (CID 167579612) is sodium;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid;hydroxide.

What is the SMILES notation for Sodium;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid;hydroxide?

The canonical SMILES for Sodium;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid;hydroxide is CC(C)n1nc(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.COC(=O)c1ccc([C@H](C)NC(=O)c2nn(C(C)C)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.[Na+].[OH-].

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

The InChIKey is GZRVIFTZFJAMNE-HLUWFSQJSA-M. The full InChI is InChI=1S/C29H28F3N3O3.C28H26F3N3O3.Na.H2O/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;1-16(2)34-23-6-4-5-21(15-18-7-13-22(14-8-18)28(29,30)31)24(23)25(33-34)26(35)32-17(3)19-9-11-20(12-10-19)27(36)37;;/h5-15,17-18H,16H2,1-4H3,(H,33,36);4-14,16-17H,15H2,1-3H3,(H,32,35)(H,36,37);;1H2/q;;+1;/p-1/t18-;17-;;/m00../s1.

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

Sodium;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid;hydroxide has a molecular weight of 1073.08 g/mol, XLogP of 9.75, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium;methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid;hydroxide is sourced from PubChem (CID 167579612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167579612 — identifiers, structure, computed properties (public domain)

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