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

IUPACsodium;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
SMILESCC(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-]
InChIInChI=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
InChIKeyGZRVIFTZFJAMNE-HLUWFSQJSA-M
MW1073.08 g/mol
LogP9.75
Rot. Bonds14

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 Namesodium;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 CID167579612
Molecular FormulaC57H55F6N6NaO7
Molecular Weight1073.08 g/mol
Exact Mass1072.39
IUPAC Namesodium;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
SMILESCC(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-]
InChIInChI=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
InChIKeyGZRVIFTZFJAMNE-HLUWFSQJSA-M
XLogP9.75
TPSA187.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.08
LogP ≤ 59.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

4-[2-[4-[[(1-Propan-2-ylindazole-3-carbonyl)amino]methyl]piperidin-1-yl]ethyl]benzoic acid
CID 68490431
US9765056, Example 133
CID 121363030
EP4 Antagonist 14
CID 171361355
4-[1-[[2-[[4-(Trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclopropyl]benzoic acid
CID 172439206
4-[[[2-[(3,4-Difluorophenyl)methyl]indazole-3-carbonyl]amino]methyl]benzoic acid
CID 172440250
4-[[[1-[[3-(Trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid
CID 172445147
4-[[[2-[[3-Fluoro-4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid
CID 172446201
4-[[[1-[(3-Fluorophenyl)methyl]indazole-3-carbonyl]amino]methyl]benzoic acid
CID 172446527
4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 172446661
4-[(1R)-1-[[2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 172449151
4-[[[6-Fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid
CID 172450528
4-[[[1-[(4-Fluorophenyl)methyl]indazole-3-carbonyl]amino]methyl]benzoic acid
CID 172453558

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).