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

C56H54F6N6O7 — CID 167656443

IUPAC2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
SMILESCCn1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)N[C@@H](C)c1ccc(C(=O)OC)cc1.CCn1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)O.COC(=O)c1ccc([C@H](C)N)cc1
InChIInChI=1S/C28H26F3N3O3.C18H15F3N2O2.C10H13NO2/c1-4-34-25(26(35)32-17(2)19-10-12-20(13-11-19)27(36)37-3)24-21(6-5-7-23(24)33-34)16-18-8-14-22(15-9-18)28(29,30)31;1-2-23-16(17(24)25)15-12(4-3-5-14(15)22-23)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
InChIKeyRIFCFIQXZVHBKQ-WROKDZKASA-N
MW1037.07 g/mol
LogP11.80
Rot. Bonds13

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

2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate (PubChem CID 167656443) has the molecular formula C56H54F6N6O7 and a molecular weight of 1037.07 g/mol. Its IUPAC name is 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Name2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
PubChem CID167656443
Molecular FormulaC56H54F6N6O7
Molecular Weight1037.07 g/mol
Exact Mass1036.40
IUPAC Name2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
SMILESCCn1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)N[C@@H](C)c1ccc(C(=O)OC)cc1.CCn1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)O.COC(=O)c1ccc([C@H](C)N)cc1
InChIInChI=1S/C28H26F3N3O3.C18H15F3N2O2.C10H13NO2/c1-4-34-25(26(35)32-17(2)19-10-12-20(13-11-19)27(36)37-3)24-21(6-5-7-23(24)33-34)16-18-8-14-22(15-9-18)28(29,30)31;1-2-23-16(17(24)25)15-12(4-3-5-14(15)22-23)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
InChIKeyRIFCFIQXZVHBKQ-WROKDZKASA-N
XLogP11.80
TPSA180.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.07
LogP ≤ 511.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Related Compounds

EP4 Antagonist 14
CID 171361355
4-[[[2-[[3-Fluoro-4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid
CID 172446201
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-[(1S)-1-[[2-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 172459261
4-[[[2-[[2-Fluoro-4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid
CID 172467662
ethyl 3-fluoro-4-[[3-[[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]indazol-1-yl]methyl]benzoate
CID 58124310
2-[[3-[2-[(4-Fluorophenyl)methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoate
CID 67186339
1-Ethyl-6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indazole-3-carboxylic acid
CID 68622761
2-({3-[2-(4-Fluorophenyl)-3-(methylcarbamoyl)-2H-indazol-6-yl]phenyl}carbamoyl)benzoic acid
CID 69250027
(2R)-1-[3-[4-[[(2R)-4-[5-fluoro-2-(hydroxymethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
CID 70943165

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate (CID 167656443) is 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate is CCn1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)N[C@@H](C)c1ccc(C(=O)OC)cc1.CCn1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)O.COC(=O)c1ccc([C@H](C)N)cc1.
What is the InChIKey of 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is RIFCFIQXZVHBKQ-WROKDZKASA-N. The full InChI is InChI=1S/C28H26F3N3O3.C18H15F3N2O2.C10H13NO2/c1-4-34-25(26(35)32-17(2)19-10-12-20(13-11-19)27(36)37-3)24-21(6-5-7-23(24)33-34)16-18-8-14-22(15-9-18)28(29,30)31;1-2-23-16(17(24)25)15-12(4-3-5-14(15)22-23)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 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?
2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-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 2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 167656443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).