tert-butyl 2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C30H39BrF3N5O3Si — CID 162423540

IUPACtert-butyl 2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(Nc1ncc(C(F)(F)F)c(-c3cn(COCC[Si](C)(C)C)c4cc(Br)ccc34)n1)C2
InChIInChI=1S/C30H39BrF3N5O3Si/c1-29(2,3)42-28(40)39-19-8-10-24(39)23(14-19)36-27-35-15-22(30(32,33)34)26(37-27)21-16-38(17-41-11-12-43(4,5)6)25-13-18(31)7-9-20(21)25/h7,9,13,15-16,19,23-24H,8,10-12,14,17H2,1-6H3,(H,35,36,37)
InChIKeyGIJCFQLTYXCKQR-UHFFFAOYSA-N
MW682.66 g/mol
LogP8.14
Rot. Bonds8

About tert-butyl 2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 162423540) has the molecular formula C30H39BrF3N5O3Si and a molecular weight of 682.66 g/mol. Its IUPAC name is tert-butyl 2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID162423540
Molecular FormulaC30H39BrF3N5O3Si
Molecular Weight682.66 g/mol
Exact Mass681.20
IUPAC Nametert-butyl 2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(Nc1ncc(C(F)(F)F)c(-c3cn(COCC[Si](C)(C)C)c4cc(Br)ccc34)n1)C2
InChIInChI=1S/C30H39BrF3N5O3Si/c1-29(2,3)42-28(40)39-19-8-10-24(39)23(14-19)36-27-35-15-22(30(32,33)34)26(37-27)21-16-38(17-41-11-12-43(4,5)6)25-13-18(31)7-9-20(21)25/h7,9,13,15-16,19,23-24H,8,10-12,14,17H2,1-6H3,(H,35,36,37)
InChIKeyGIJCFQLTYXCKQR-UHFFFAOYSA-N
XLogP8.14
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.66
LogP ≤ 58.14
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'}

Analyze tert-butyl 2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate with MolForge

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Related Compounds

US20230295130, Example T-46
CID 169428887
Tert-butyl 4-[[4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2,3-dihydroindol-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 68750480
tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 139331540
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 139331597
tert-butyl N-[(1S,2S)-2-[[4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]carbamate
CID 139335829
tert-butyl (3S)-3-[[4-[6-bromo-7-fluoro-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444044
tert-butyl (3S)-3-[[4-[7-bromo-6-cyano-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444247
tert-butyl (3S)-3-[[4-[7-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444343
(1R,2S)-2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentan-1-ol
CID 150658279
(3R,5S)-1-benzyl-5-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
CID 150879483
N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 151071401
tert-butyl N-[(2S)-2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
CID 151398847

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 162423540) is tert-butyl 2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C(Nc1ncc(C(F)(F)F)c(-c3cn(COCC[Si](C)(C)C)c4cc(Br)ccc34)n1)C2.
What is the InChIKey of tert-butyl 2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is GIJCFQLTYXCKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrF3N5O3Si/c1-29(2,3)42-28(40)39-19-8-10-24(39)23(14-19)36-27-35-15-22(30(32,33)34)26(37-27)21-16-38(17-41-11-12-43(4,5)6)25-13-18(31)7-9-20(21)25/h7,9,13,15-16,19,23-24H,8,10-12,14,17H2,1-6H3,(H,35,36,37).
What are the key properties of tert-butyl 2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl 2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 682.66 g/mol, XLogP of 8.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 162423540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).