methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid;methyl (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoate

C66H62F6N10O9 — CID 160666673

IUPACmethyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid;methyl (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoate
SMILESCOC(=O)[C@H](C)CC(=O)c1n[nH]c2cc(CCc3cccc(N)c3)ccc12.COC(=O)[C@H](C)CC(=O)c1n[nH]c2cc(CCc3cccc(NC(=O)c4cc(-n5cncc5C)cc(C(F)(F)F)c4)c3)ccc12.Cc1cncn1-c1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C33H30F3N5O4.C21H23N3O3.C12H9F3N2O2/c1-19(32(44)45-3)11-29(42)30-27-10-9-22(13-28(27)39-40-30)8-7-21-5-4-6-25(12-21)38-31(43)23-14-24(33(34,35)36)16-26(15-23)41-18-37-17-20(41)2;1-13(21(26)27-2)10-19(25)20-17-9-8-15(12-18(17)23-24-20)7-6-14-4-3-5-16(22)11-14;1-7-5-16-6-17(7)10-3-8(11(18)19)2-9(4-10)12(13,14)15/h4-6,9-10,12-19H,7-8,11H2,1-3H3,(H,38,43)(H,39,40);3-5,8-9,11-13H,6-7,10,22H2,1-2H3,(H,23,24);2-6H,1H3,(H,18,19)/t19-;13-;/m11./s1
InChIKeyRMJVFLGYNYUHFR-FXBABNFESA-N
MW1253.27 g/mol
LogP12.71
Rot. Bonds19

About methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid;methyl (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoate

methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid;methyl (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoate (PubChem CID 160666673) has the molecular formula C66H62F6N10O9 and a molecular weight of 1253.27 g/mol. Its IUPAC name is methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid;methyl (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid;methyl (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoate
PubChem CID160666673
Molecular FormulaC66H62F6N10O9
Molecular Weight1253.27 g/mol
Exact Mass1252.46
IUPAC Namemethyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid;methyl (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoate
SMILESCOC(=O)[C@H](C)CC(=O)c1n[nH]c2cc(CCc3cccc(N)c3)ccc12.COC(=O)[C@H](C)CC(=O)c1n[nH]c2cc(CCc3cccc(NC(=O)c4cc(-n5cncc5C)cc(C(F)(F)F)c4)c3)ccc12.Cc1cncn1-c1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C33H30F3N5O4.C21H23N3O3.C12H9F3N2O2/c1-19(32(44)45-3)11-29(42)30-27-10-9-22(13-28(27)39-40-30)8-7-21-5-4-6-25(12-21)38-31(43)23-14-24(33(34,35)36)16-26(15-23)41-18-37-17-20(41)2;1-13(21(26)27-2)10-19(25)20-17-9-8-15(12-18(17)23-24-20)7-6-14-4-3-5-16(22)11-14;1-7-5-16-6-17(7)10-3-8(11(18)19)2-9(4-10)12(13,14)15/h4-6,9-10,12-19H,7-8,11H2,1-3H3,(H,38,43)(H,39,40);3-5,8-9,11-13H,6-7,10,22H2,1-2H3,(H,23,24);2-6H,1H3,(H,18,19)/t19-;13-;/m11./s1
InChIKeyRMJVFLGYNYUHFR-FXBABNFESA-N
XLogP12.71
TPSA272.16 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001253.27
LogP ≤ 512.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid;methyl (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoate with MolForge

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Related Compounds

6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid
CID 68622441
(2S)-2-amino-4-[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazol-3-yl]-4-oxobutanoic acid
CID 135390024
2-Methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid;1-[2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]butan-1-one
CID 157947236
tert-butyl 3-[2-(2-aminoethoxy)ethoxy]propanoate;tert-butyl 3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoate;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid
CID 159151787
2-phenylimidazo[1,2-a]pyridin-3-amine;N-(2-phenylimidazo[1,2-a]pyridin-3-yl)-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide;3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoic acid
CID 159543318
(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one;1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-N,4-dimethylbenzimidazole-2-carboxamide;1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methylpyrrolo[3,2-c]pyridin-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 160040955
2-[2-(4-fluorophenyl)ethyl]indazole-5-carboxylic acid;1-[2-(4-fluorophenyl)ethyl]-2H-indazol-1-ium-5-carboxylic acid;1-[(4-fluorophenyl)methyl]-3a,7a-dihydroindazole-6-carboxylic acid;2-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;2-[(4-fluorophenyl)methyl]indazole-6-carboxylic acid;1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-[(4-methylphenyl)methyl]indazole-5-carboxylic acid;1-(1-phenylethyl)-2,7a-dihydroindazole-5-carboxylic acid;2-(1-phenylethyl)indazole-5-carboxylic acid;1-[[3-(trifluoromethyl)phenyl]methyl]-2,7a-dihydroindazole-5-carboxylic acid;1-[[4-(trifluoromethyl)phenyl]methyl]-2,7a-dihydroindazole-5-carboxylic acid;2-[[3-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid
CID 160556834
N-[3-[2-[3-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-1H-indazol-6-yl]ethyl]phenyl]-3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;methane;(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid
CID 160682821
tert-butyl 3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoate;3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid
CID 161415600
[(2S)-1-amino-1-oxopropan-2-yl] 6-[2-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxylate
CID 162180006
5-[(3-imidazol-1-ylphenyl)methylcarbamoyl]-1H-indazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 145909384
(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoic acid
CID 159151788

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid;methyl (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoate?
The IUPAC name of methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid;methyl (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoate (CID 160666673) is methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid;methyl (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoate.
What is the SMILES notation for methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid;methyl (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoate?
The canonical SMILES for methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid;methyl (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoate is COC(=O)[C@H](C)CC(=O)c1n[nH]c2cc(CCc3cccc(N)c3)ccc12.COC(=O)[C@H](C)CC(=O)c1n[nH]c2cc(CCc3cccc(NC(=O)c4cc(-n5cncc5C)cc(C(F)(F)F)c4)c3)ccc12.Cc1cncn1-c1cc(C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid;methyl (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoate?
The InChIKey is RMJVFLGYNYUHFR-FXBABNFESA-N. The full InChI is InChI=1S/C33H30F3N5O4.C21H23N3O3.C12H9F3N2O2/c1-19(32(44)45-3)11-29(42)30-27-10-9-22(13-28(27)39-40-30)8-7-21-5-4-6-25(12-21)38-31(43)23-14-24(33(34,35)36)16-26(15-23)41-18-37-17-20(41)2;1-13(21(26)27-2)10-19(25)20-17-9-8-15(12-18(17)23-24-20)7-6-14-4-3-5-16(22)11-14;1-7-5-16-6-17(7)10-3-8(11(18)19)2-9(4-10)12(13,14)15/h4-6,9-10,12-19H,7-8,11H2,1-3H3,(H,38,43)(H,39,40);3-5,8-9,11-13H,6-7,10,22H2,1-2H3,(H,23,24);2-6H,1H3,(H,18,19)/t19-;13-;/m11./s1.
What are the key properties of methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid;methyl (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoate?
methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid;methyl (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoate has a molecular weight of 1253.27 g/mol, XLogP of 12.71, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid;methyl (2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoate is sourced from PubChem (CID 160666673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).