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

C56H54F6N6O7 — CID 167580384

IUPAC1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
SMILESCCn1nc(C(=O)N[C@@H](C)c2ccc(C(=O)OC)cc2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.CCn1nc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.COC(=O)c1ccc([C@H](C)N)cc1
InChIInChI=1S/C28H26F3N3O3.C18H15F3N2O2.C10H13NO2/c1-4-34-23-7-5-6-21(16-18-8-14-22(15-9-18)28(29,30)31)24(23)25(33-34)26(35)32-17(2)19-10-12-20(13-11-19)27(36)37-3;1-2-23-14-5-3-4-12(15(14)16(22-23)17(24)25)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
InChIKeyHCHCUZCCYDPNSI-WROKDZKASA-N
MW1037.07 g/mol
LogP11.80
Rot. Bonds13

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

1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate (PubChem CID 167580384) has the molecular formula C56H54F6N6O7 and a molecular weight of 1037.07 g/mol. Its IUPAC name is 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Name1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
PubChem CID167580384
Molecular FormulaC56H54F6N6O7
Molecular Weight1037.07 g/mol
Exact Mass1036.40
IUPAC Name1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
SMILESCCn1nc(C(=O)N[C@@H](C)c2ccc(C(=O)OC)cc2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.CCn1nc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.COC(=O)c1ccc([C@H](C)N)cc1
InChIInChI=1S/C28H26F3N3O3.C18H15F3N2O2.C10H13NO2/c1-4-34-23-7-5-6-21(16-18-8-14-22(15-9-18)28(29,30)31)24(23)25(33-34)26(35)32-17(2)19-10-12-20(13-11-19)27(36)37-3;1-2-23-14-5-3-4-12(15(14)16(22-23)17(24)25)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
InChIKeyHCHCUZCCYDPNSI-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 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9765056, Example 133
CID 121363030
EP4 Antagonist 14
CID 171361355
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-[(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
4-[[[1-[[4-(Trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid
CID 172468746
Methyl 4-[[3-[(3-carbamoylindazol-1-yl)methyl]phenyl]carbamoyl]benzoate
CID 71588270
2-[[3-[2-[(4-Fluorophenyl)methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[(4-fluorophenyl)methyl]indazol-4-yl]benzoate
CID 67186339

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate (CID 167580384) is 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate is CCn1nc(C(=O)N[C@@H](C)c2ccc(C(=O)OC)cc2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.CCn1nc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.COC(=O)c1ccc([C@H](C)N)cc1.
What is the InChIKey of 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is HCHCUZCCYDPNSI-WROKDZKASA-N. The full InChI is InChI=1S/C28H26F3N3O3.C18H15F3N2O2.C10H13NO2/c1-4-34-23-7-5-6-21(16-18-8-14-22(15-9-18)28(29,30)31)24(23)25(33-34)26(35)32-17(2)19-10-12-20(13-11-19)27(36)37-3;1-2-23-14-5-3-4-12(15(14)16(22-23)17(24)25)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 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?
1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-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 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 167580384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).