tert-butyl (3S)-3-[[5-(trifluoromethyl)-4-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C32H42F3N7O3Si — CID 142751827

IUPACtert-butyl (3S)-3-[[5-(trifluoromethyl)-4-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(-c5nccn5COCC[Si](C)(C)C)ccc34)n2)C1
InChIInChI=1S/C32H42F3N7O3Si/c1-31(2,3)45-30(43)41-12-7-8-22(19-41)39-29-38-18-25(32(33,34)35)27(40-29)24-17-37-26-16-21(9-10-23(24)26)28-36-11-13-42(28)20-44-14-15-46(4,5)6/h9-11,13,16-18,22,37H,7-8,12,14-15,19-20H2,1-6H3,(H,38,39,40)/t22-/m0/s1
InChIKeyAPDVMYUQASGEPK-QFIPXVFZSA-N
MW657.81 g/mol
LogP7.63
Rot. Bonds9

About tert-butyl (3S)-3-[[5-(trifluoromethyl)-4-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[5-(trifluoromethyl)-4-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 142751827) has the molecular formula C32H42F3N7O3Si and a molecular weight of 657.81 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-(trifluoromethyl)-4-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[5-(trifluoromethyl)-4-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID142751827
Molecular FormulaC32H42F3N7O3Si
Molecular Weight657.81 g/mol
Exact Mass657.31
IUPAC Nametert-butyl (3S)-3-[[5-(trifluoromethyl)-4-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(-c5nccn5COCC[Si](C)(C)C)ccc34)n2)C1
InChIInChI=1S/C32H42F3N7O3Si/c1-31(2,3)45-30(43)41-12-7-8-22(19-41)39-29-38-18-25(32(33,34)35)27(40-29)24-17-37-26-16-21(9-10-23(24)26)28-36-11-13-42(28)20-44-14-15-46(4,5)6/h9-11,13,16-18,22,37H,7-8,12,14-15,19-20H2,1-6H3,(H,38,39,40)/t22-/m0/s1
InChIKeyAPDVMYUQASGEPK-QFIPXVFZSA-N
XLogP7.63
TPSA110.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.81
LogP ≤ 57.63
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'}

Analyze tert-butyl (3S)-3-[[5-(trifluoromethyl)-4-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-(trifluoromethyl)-4-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[5-(trifluoromethyl)-4-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 142751827) is tert-butyl (3S)-3-[[5-(trifluoromethyl)-4-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[5-(trifluoromethyl)-4-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[5-(trifluoromethyl)-4-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(-c5nccn5COCC[Si](C)(C)C)ccc34)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[5-(trifluoromethyl)-4-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is APDVMYUQASGEPK-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H42F3N7O3Si/c1-31(2,3)45-30(43)41-12-7-8-22(19-41)39-29-38-18-25(32(33,34)35)27(40-29)24-17-37-26-16-21(9-10-23(24)26)28-36-11-13-42(28)20-44-14-15-46(4,5)6/h9-11,13,16-18,22,37H,7-8,12,14-15,19-20H2,1-6H3,(H,38,39,40)/t22-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[5-(trifluoromethyl)-4-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[5-(trifluoromethyl)-4-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 657.81 g/mol, XLogP of 7.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[5-(trifluoromethyl)-4-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 142751827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).