tert-butyl (3S)-3-[[4-[7-(3-hydroxy-3-methylbutyl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate

C34H52F3N5O4Si — CID 170547775

IUPACtert-butyl (3S)-3-[[4-[7-(3-hydroxy-3-methylbutyl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(O)CCc1cccc2c(C3=NCN(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)C=C3C(F)(F)F)cn(COCC[Si](C)(C)C)c12
InChIInChI=1S/C34H52F3N5O4Si/c1-32(2,3)46-31(43)40-16-10-12-25(19-40)39-42-21-28(34(35,36)37)29(38-22-42)27-20-41(23-45-17-18-47(6,7)8)30-24(11-9-13-26(27)30)14-15-33(4,5)44/h9,11,13,20-21,25,39,44H,10,12,14-19,22-23H2,1-8H3/t25-/m0/s1
InChIKeyFQUZOQOCVTYXHN-VWLOTQADSA-N
MW679.90 g/mol
LogP7.07
Rot. Bonds11

About tert-butyl (3S)-3-[[4-[7-(3-hydroxy-3-methylbutyl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[7-(3-hydroxy-3-methylbutyl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate (PubChem CID 170547775) has the molecular formula C34H52F3N5O4Si and a molecular weight of 679.90 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[7-(3-hydroxy-3-methylbutyl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[7-(3-hydroxy-3-methylbutyl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate
PubChem CID170547775
Molecular FormulaC34H52F3N5O4Si
Molecular Weight679.90 g/mol
Exact Mass679.37
IUPAC Nametert-butyl (3S)-3-[[4-[7-(3-hydroxy-3-methylbutyl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(O)CCc1cccc2c(C3=NCN(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)C=C3C(F)(F)F)cn(COCC[Si](C)(C)C)c12
InChIInChI=1S/C34H52F3N5O4Si/c1-32(2,3)46-31(43)40-16-10-12-25(19-40)39-42-21-28(34(35,36)37)29(38-22-42)27-20-41(23-45-17-18-47(6,7)8)30-24(11-9-13-26(27)30)14-15-33(4,5)44/h9,11,13,20-21,25,39,44H,10,12,14-19,22-23H2,1-8H3/t25-/m0/s1
InChIKeyFQUZOQOCVTYXHN-VWLOTQADSA-N
XLogP7.07
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.90
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate
CID 170547777
tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]amino]piperidine-1-carboxylate
CID 175182585
tert-butyl (3R)-3-[[5-(cyclopropylmethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 153450172
tert-butyl (3R)-3-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 140780943
tert-butyl 3-[[5-formyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 58078671
tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 155634625
tert-butyl (3S)-3-[[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 162491526
2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-5-carboxylic acid
CID 155634612
tert-butyl (3S)-3-[[5-iodo-4-[6-isocyano-1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167376030
tert-butyl 3-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate
CID 67385442
tert-butyl 3-[[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]methyl]piperidine-1-carboxylate
CID 67385024
tert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate
CID 156708178

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[7-(3-hydroxy-3-methylbutyl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[7-(3-hydroxy-3-methylbutyl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate (CID 170547775) is tert-butyl (3S)-3-[[4-[7-(3-hydroxy-3-methylbutyl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[7-(3-hydroxy-3-methylbutyl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[7-(3-hydroxy-3-methylbutyl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate is CC(C)(O)CCc1cccc2c(C3=NCN(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)C=C3C(F)(F)F)cn(COCC[Si](C)(C)C)c12.
What is the InChIKey of tert-butyl (3S)-3-[[4-[7-(3-hydroxy-3-methylbutyl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate?
The InChIKey is FQUZOQOCVTYXHN-VWLOTQADSA-N. The full InChI is InChI=1S/C34H52F3N5O4Si/c1-32(2,3)46-31(43)40-16-10-12-25(19-40)39-42-21-28(34(35,36)37)29(38-22-42)27-20-41(23-45-17-18-47(6,7)8)30-24(11-9-13-26(27)30)14-15-33(4,5)44/h9,11,13,20-21,25,39,44H,10,12,14-19,22-23H2,1-8H3/t25-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[7-(3-hydroxy-3-methylbutyl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[7-(3-hydroxy-3-methylbutyl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 679.90 g/mol, XLogP of 7.07, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[7-(3-hydroxy-3-methylbutyl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 170547775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).