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

C29H39BrF3N5O3Si — CID 145444343

IUPACtert-butyl (3S)-3-[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(COCC[Si](C)(C)C)c4c(Br)cccc34)n2)C1
InChIInChI=1S/C29H39BrF3N5O3Si/c1-28(2,3)41-27(39)37-12-8-9-19(16-37)35-26-34-15-22(29(31,32)33)24(36-26)21-17-38(18-40-13-14-42(4,5)6)25-20(21)10-7-11-23(25)30/h7,10-11,15,17,19H,8-9,12-14,16,18H2,1-6H3,(H,34,35,36)/t19-/m0/s1
InChIKeyDNDUHWJDHDPPOE-IBGZPJMESA-N
MW670.65 g/mol
LogP8.00
Rot. Bonds8

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

tert-butyl (3S)-3-[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 145444343) has the molecular formula C29H39BrF3N5O3Si and a molecular weight of 670.65 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID145444343
Molecular FormulaC29H39BrF3N5O3Si
Molecular Weight670.65 g/mol
Exact Mass669.20
IUPAC Nametert-butyl (3S)-3-[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(COCC[Si](C)(C)C)c4c(Br)cccc34)n2)C1
InChIInChI=1S/C29H39BrF3N5O3Si/c1-28(2,3)41-27(39)37-12-8-9-19(16-37)35-26-34-15-22(29(31,32)33)24(36-26)21-17-38(18-40-13-14-42(4,5)6)25-20(21)10-7-11-23(25)30/h7,10-11,15,17,19H,8-9,12-14,16,18H2,1-6H3,(H,34,35,36)/t19-/m0/s1
InChIKeyDNDUHWJDHDPPOE-IBGZPJMESA-N
XLogP8.00
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.65
LogP ≤ 58.00
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 145444343) is tert-butyl (3S)-3-[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-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)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(COCC[Si](C)(C)C)c4c(Br)cccc34)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is DNDUHWJDHDPPOE-IBGZPJMESA-N. The full InChI is InChI=1S/C29H39BrF3N5O3Si/c1-28(2,3)41-27(39)37-12-8-9-19(16-37)35-26-34-15-22(29(31,32)33)24(36-26)21-17-38(18-40-13-14-42(4,5)6)25-20(21)10-7-11-23(25)30/h7,10-11,15,17,19H,8-9,12-14,16,18H2,1-6H3,(H,34,35,36)/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 670.65 g/mol, XLogP of 8.00, 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)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 145444343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).