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

C60H62F6N6O7 — CID 167561286

IUPACmethyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
SMILESCC(C)Cn1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)O.COC(=O)c1ccc([C@H](C)N)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2c3c(Cc4ccc(C(F)(F)F)cc4)cccc3nn2CC(C)C)cc1
InChIInChI=1S/C30H30F3N3O3.C20H19F3N2O2.C10H13NO2/c1-18(2)17-36-27(28(37)34-19(3)21-10-12-22(13-11-21)29(38)39-4)26-23(6-5-7-25(26)35-36)16-20-8-14-24(15-9-20)30(31,32)33;1-12(2)11-25-18(19(26)27)17-14(4-3-5-16(17)24-25)10-13-6-8-15(9-7-13)20(21,22)23;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h5-15,18-19H,16-17H2,1-4H3,(H,34,37);3-9,12H,10-11H2,1-2H3,(H,26,27);3-7H,11H2,1-2H3/t19-;;7-/m0.0/s1
InChIKeyDRPFVVWWDHEDFF-KDKBDXHESA-N
MW1093.18 g/mol
LogP13.07
Rot. Bonds15

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

methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid (PubChem CID 167561286) has the molecular formula C60H62F6N6O7 and a molecular weight of 1093.18 g/mol. Its IUPAC name is methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
PubChem CID167561286
Molecular FormulaC60H62F6N6O7
Molecular Weight1093.18 g/mol
Exact Mass1092.46
IUPAC Namemethyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
SMILESCC(C)Cn1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)O.COC(=O)c1ccc([C@H](C)N)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2c3c(Cc4ccc(C(F)(F)F)cc4)cccc3nn2CC(C)C)cc1
InChIInChI=1S/C30H30F3N3O3.C20H19F3N2O2.C10H13NO2/c1-18(2)17-36-27(28(37)34-19(3)21-10-12-22(13-11-21)29(38)39-4)26-23(6-5-7-25(26)35-36)16-20-8-14-24(15-9-20)30(31,32)33;1-12(2)11-25-18(19(26)27)17-14(4-3-5-16(17)24-25)10-13-6-8-15(9-7-13)20(21,22)23;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h5-15,18-19H,16-17H2,1-4H3,(H,34,37);3-9,12H,10-11H2,1-2H3,(H,26,27);3-7H,11H2,1-2H3/t19-;;7-/m0.0/s1
InChIKeyDRPFVVWWDHEDFF-KDKBDXHESA-N
XLogP13.07
TPSA180.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.18
LogP ≤ 513.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Related Compounds

3-Acetyl-1-(2-{(1R,3S,5R)-3-[(1R,2S)-2-(2-fluoro-phenyl)-cyclopropylcarbamoyl]-2-aza-bicyclo[3.1.0]hex-2-yl}-2-oxo-ethyl)-1H-indazole-6-carboxylic acid
CID 72943943
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-[(1S)-1-[[2-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 172459261
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
methyl 4-[[[(2S)-2-[[1-(cyclohexylmethyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]benzoate
CID 68894333
2-({3-[2-(4-Fluorophenyl)-3-(methylcarbamoyl)-2H-indazol-6-yl]phenyl}carbamoyl)benzoic acid
CID 69250027
2-[4-[[3-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
CID 71577901
2-[4-[[3-methyl-6-[[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
CID 71577977
N-[2-(dimethylamino)ethyl]-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
CID 87301667
N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
CID 87301679

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid?
The IUPAC name of methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid (CID 167561286) is methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-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-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid?
The canonical SMILES for methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid is CC(C)Cn1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)O.COC(=O)c1ccc([C@H](C)N)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2c3c(Cc4ccc(C(F)(F)F)cc4)cccc3nn2CC(C)C)cc1.
What is the InChIKey of methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid?
The InChIKey is DRPFVVWWDHEDFF-KDKBDXHESA-N. The full InChI is InChI=1S/C30H30F3N3O3.C20H19F3N2O2.C10H13NO2/c1-18(2)17-36-27(28(37)34-19(3)21-10-12-22(13-11-21)29(38)39-4)26-23(6-5-7-25(26)35-36)16-20-8-14-24(15-9-20)30(31,32)33;1-12(2)11-25-18(19(26)27)17-14(4-3-5-16(17)24-25)10-13-6-8-15(9-7-13)20(21,22)23;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h5-15,18-19H,16-17H2,1-4H3,(H,34,37);3-9,12H,10-11H2,1-2H3,(H,26,27);3-7H,11H2,1-2H3/t19-;;7-/m0.0/s1.
What are the key properties of methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid?
methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid has a molecular weight of 1093.18 g/mol, XLogP of 13.07, 15 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-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid is sourced from PubChem (CID 167561286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).