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

IUPACmethyl 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
SMILESCC(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
InChIInChI=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
InChIKeyIOTXXKYLESHNAM-YGUFVOKNSA-N
MW1065.12 g/mol
LogP12.92
Rot. Bonds13

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 Namemethyl 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 CID167592245
Molecular FormulaC58H58F6N6O7
Molecular Weight1065.12 g/mol
Exact Mass1064.43
IUPAC Namemethyl 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
SMILESCC(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
InChIInChI=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
InChIKeyIOTXXKYLESHNAM-YGUFVOKNSA-N
XLogP12.92
TPSA180.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.12
LogP ≤ 512.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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 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).