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

C29H41BrF3N5O3Si — CID 170547777

IUPACtert-butyl (3S)-3-[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NN2C=C(C(F)(F)F)C(c3cn(COCC[Si](C)(C)C)c4c(Br)cccc34)=NC2)C1
InChIInChI=1S/C29H41BrF3N5O3Si/c1-28(2,3)41-27(39)36-12-8-9-20(15-36)35-38-17-23(29(31,32)33)25(34-18-38)22-16-37(19-40-13-14-42(4,5)6)26-21(22)10-7-11-24(26)30/h7,10-11,16-17,20,35H,8-9,12-15,18-19H2,1-6H3/t20-/m0/s1
InChIKeyOFAKINXVAKLVNZ-FQEVSTJZSA-N
MW672.66 g/mol
LogP7.13
Rot. Bonds8

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

tert-butyl (3S)-3-[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate (PubChem CID 170547777) has the molecular formula C29H41BrF3N5O3Si and a molecular weight of 672.66 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[7-bromo-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-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate
PubChem CID170547777
Molecular FormulaC29H41BrF3N5O3Si
Molecular Weight672.66 g/mol
Exact Mass671.21
IUPAC Nametert-butyl (3S)-3-[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NN2C=C(C(F)(F)F)C(c3cn(COCC[Si](C)(C)C)c4c(Br)cccc34)=NC2)C1
InChIInChI=1S/C29H41BrF3N5O3Si/c1-28(2,3)41-27(39)36-12-8-9-20(15-36)35-38-17-23(29(31,32)33)25(34-18-38)22-16-37(19-40-13-14-42(4,5)6)26-21(22)10-7-11-24(26)30/h7,10-11,16-17,20,35H,8-9,12-15,18-19H2,1-6H3/t20-/m0/s1
InChIKeyOFAKINXVAKLVNZ-FQEVSTJZSA-N
XLogP7.13
TPSA71.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.66
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-hydroxy-3-methylbutyl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate
CID 170547775
tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]amino]piperidine-1-carboxylate
CID 175182585
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
[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-ethenylpyrimidin-2-yl]amino] piperidine-1-carboxylate
CID 142751826
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 (3R)-3-[[5-(cyclopropylmethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 153450172
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
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[7-bromo-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-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate (CID 170547777) is tert-butyl (3S)-3-[[4-[7-bromo-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-bromo-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-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](NN2C=C(C(F)(F)F)C(c3cn(COCC[Si](C)(C)C)c4c(Br)cccc34)=NC2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate?
The InChIKey is OFAKINXVAKLVNZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H41BrF3N5O3Si/c1-28(2,3)41-27(39)36-12-8-9-20(15-36)35-38-17-23(29(31,32)33)25(34-18-38)22-16-37(19-40-13-14-42(4,5)6)26-21(22)10-7-11-24(26)30/h7,10-11,16-17,20,35H,8-9,12-15,18-19H2,1-6H3/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 672.66 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)-2H-pyrimidin-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 170547777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).