tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C66H81F6N13O10Si — CID 163579200

IUPACtert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](C(=O)N(C)C)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)c[nH]c2c1.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C35H45F3N6O6Si.C31H36F3N7O4/c1-20-29(21(2)50-42-20)22-9-10-25-26(18-44(28(25)14-22)19-48-11-12-51(6,7)8)30-27(35(36,37)38)15-39-32(41-30)40-24-13-23(31(45)46)16-43(17-24)33(47)49-34(3,4)5;1-16-25(17(2)45-39-16)18-8-9-21-22(12-35-24(21)11-18)26-23(31(32,33)34)13-36-28(38-26)37-20-10-19(27(42)40(6)7)14-41(15-20)29(43)44-30(3,4)5/h9-10,14-15,18,23-24H,11-13,16-17,19H2,1-8H3,(H,45,46)(H,39,40,41);8-9,11-13,19-20,35H,10,14-15H2,1-7H3,(H,36,37,38)/t23-,24+;19-,20+/m11/s1
InChIKeyGGCHORJWOAWULO-CBJGHDIZSA-N
MW1358.53 g/mol
LogP13.86
Rot. Bonds15

About tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 163579200) has the molecular formula C66H81F6N13O10Si and a molecular weight of 1358.53 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID163579200
Molecular FormulaC66H81F6N13O10Si
Molecular Weight1358.53 g/mol
Exact Mass1357.59
IUPAC Nametert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](C(=O)N(C)C)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)c[nH]c2c1.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C35H45F3N6O6Si.C31H36F3N7O4/c1-20-29(21(2)50-42-20)22-9-10-25-26(18-44(28(25)14-22)19-48-11-12-51(6,7)8)30-27(35(36,37)38)15-39-32(41-30)40-24-13-23(31(45)46)16-43(17-24)33(47)49-34(3,4)5;1-16-25(17(2)45-39-16)18-8-9-21-22(12-35-24(21)11-18)26-23(31(32,33)34)13-36-28(38-26)37-20-10-19(27(42)40(6)7)14-41(15-20)29(43)44-30(3,4)5/h9-10,14-15,18,23-24H,11-13,16-17,19H2,1-8H3,(H,45,46)(H,39,40,41);8-9,11-13,19-20,35H,10,14-15H2,1-7H3,(H,36,37,38)/t23-,24+;19-,20+/m11/s1
InChIKeyGGCHORJWOAWULO-CBJGHDIZSA-N
XLogP13.86
TPSA274.32 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001358.53
LogP ≤ 513.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid
CID 139330951
3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid
CID 139331159
tert-butyl 2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 139331240
3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 139331453
tert-butyl (3S)-3-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 139339058
(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide
CID 139339442
(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylpiperidine-3-carboxamide
CID 139339446
tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 139339544
tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate
CID 150713143
tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 151387859
tert-butyl N-[(2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
CID 151740112
tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 152187496

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 163579200) is tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](C(=O)N(C)C)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)c[nH]c2c1.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is GGCHORJWOAWULO-CBJGHDIZSA-N. The full InChI is InChI=1S/C35H45F3N6O6Si.C31H36F3N7O4/c1-20-29(21(2)50-42-20)22-9-10-25-26(18-44(28(25)14-22)19-48-11-12-51(6,7)8)30-27(35(36,37)38)15-39-32(41-30)40-24-13-23(31(45)46)16-43(17-24)33(47)49-34(3,4)5;1-16-25(17(2)45-39-16)18-8-9-21-22(12-35-24(21)11-18)26-23(31(32,33)34)13-36-28(38-26)37-20-10-19(27(42)40(6)7)14-41(15-20)29(43)44-30(3,4)5/h9-10,14-15,18,23-24H,11-13,16-17,19H2,1-8H3,(H,45,46)(H,39,40,41);8-9,11-13,19-20,35H,10,14-15H2,1-7H3,(H,36,37,38)/t23-,24+;19-,20+/m11/s1.
What are the key properties of tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 1358.53 g/mol, XLogP of 13.86, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 163579200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).