tert-butyl N-[(2S)-2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate

C29H39BrF3N5O3Si — CID 151398847

IUPACtert-butyl N-[(2S)-2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2cn(COCC[Si](C)(C)C)c3cc(Br)ccc23)n1
InChIInChI=1S/C29H39BrF3N5O3Si/c1-28(2,3)41-27(39)36-23-9-7-8-22(23)35-26-34-15-21(29(31,32)33)25(37-26)20-16-38(17-40-12-13-42(4,5)6)24-14-18(30)10-11-19(20)24/h10-11,14-16,22-23H,7-9,12-13,17H2,1-6H3,(H,36,39)(H,34,35,37)/t22-,23?/m0/s1
InChIKeyOWAXCWBTCLBLDE-NQCNTLBGSA-N
MW670.65 g/mol
LogP8.05
Rot. Bonds9

About tert-butyl N-[(2S)-2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate

tert-butyl N-[(2S)-2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate (PubChem CID 151398847) has the molecular formula C29H39BrF3N5O3Si and a molecular weight of 670.65 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
PubChem CID151398847
Molecular FormulaC29H39BrF3N5O3Si
Molecular Weight670.65 g/mol
Exact Mass669.20
IUPAC Nametert-butyl N-[(2S)-2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2cn(COCC[Si](C)(C)C)c3cc(Br)ccc23)n1
InChIInChI=1S/C29H39BrF3N5O3Si/c1-28(2,3)41-27(39)36-23-9-7-8-22(23)35-26-34-15-21(29(31,32)33)25(37-26)20-16-38(17-40-12-13-42(4,5)6)24-14-18(30)10-11-19(20)24/h10-11,14-16,22-23H,7-9,12-13,17H2,1-6H3,(H,36,39)(H,34,35,37)/t22-,23?/m0/s1
InChIKeyOWAXCWBTCLBLDE-NQCNTLBGSA-N
XLogP8.05
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.65
LogP ≤ 58.05
H-Bond Donors ≤ 52
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 N-[(2S)-2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

US20230295130, Example T-40
CID 169428881
US20230295130, Example T-41
CID 169428882
US20230295130, Example T-57
CID 169428896
US20230295130, Example T-58
CID 169428897
US20230295130, Example T-59
CID 169428898
US20230295130, Example T-67
CID 169428906
US20230295130, Example T-115
CID 169428944
Tert-butyl 7-bromo-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-c]pyridine-1-carboxylate
CID 135371595
3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 139331201
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 3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate
CID 139331592
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 139331597

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate (CID 151398847) is tert-butyl N-[(2S)-2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate is CC(C)(C)OC(=O)NC1CCC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2cn(COCC[Si](C)(C)C)c3cc(Br)ccc23)n1.
What is the InChIKey of tert-butyl N-[(2S)-2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
The InChIKey is OWAXCWBTCLBLDE-NQCNTLBGSA-N. The full InChI is InChI=1S/C29H39BrF3N5O3Si/c1-28(2,3)41-27(39)36-23-9-7-8-22(23)35-26-34-15-21(29(31,32)33)25(37-26)20-16-38(17-40-12-13-42(4,5)6)24-14-18(30)10-11-19(20)24/h10-11,14-16,22-23H,7-9,12-13,17H2,1-6H3,(H,36,39)(H,34,35,37)/t22-,23?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
tert-butyl N-[(2S)-2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate has a molecular weight of 670.65 g/mol, XLogP of 8.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate is sourced from PubChem (CID 151398847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).