tert-butyl N-[(1S,2S)-2-[[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]cyclopentyl]carbamate

C31H41F3N8O3SSi — CID 162423511

IUPACtert-butyl N-[(1S,2S)-2-[[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]cyclopentyl]carbamate
SMILESCc1nsc(-c2ccc3c(-c4nc(N[C@H]5CCC[C@@H]5NC(=O)OC(C)(C)C)ncc4C(F)(F)F)cn(COCC[Si](C)(C)C)c3n2)n1
InChIInChI=1S/C31H41F3N8O3SSi/c1-18-36-27(46-41-18)24-12-11-19-20(16-42(26(19)37-24)17-44-13-14-47(5,6)7)25-21(31(32,33)34)15-35-28(40-25)38-22-9-8-10-23(22)39-29(43)45-30(2,3)4/h11-12,15-16,22-23H,8-10,13-14,17H2,1-7H3,(H,39,43)(H,35,38,40)/t22-,23-/m0/s1
InChIKeyILTJRBIUOBLIEN-GOTSBHOMSA-N
MW690.87 g/mol
LogP7.51
Rot. Bonds10

About tert-butyl N-[(1S,2S)-2-[[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]cyclopentyl]carbamate

tert-butyl N-[(1S,2S)-2-[[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]cyclopentyl]carbamate (PubChem CID 162423511) has the molecular formula C31H41F3N8O3SSi and a molecular weight of 690.87 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-[[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]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-[[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]cyclopentyl]carbamate
PubChem CID162423511
Molecular FormulaC31H41F3N8O3SSi
Molecular Weight690.87 g/mol
Exact Mass690.27
IUPAC Nametert-butyl N-[(1S,2S)-2-[[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]cyclopentyl]carbamate
SMILESCc1nsc(-c2ccc3c(-c4nc(N[C@H]5CCC[C@@H]5NC(=O)OC(C)(C)C)ncc4C(F)(F)F)cn(COCC[Si](C)(C)C)c3n2)n1
InChIInChI=1S/C31H41F3N8O3SSi/c1-18-36-27(46-41-18)24-12-11-19-20(16-42(26(19)37-24)17-44-13-14-47(5,6)7)25-21(31(32,33)34)15-35-28(40-25)38-22-9-8-10-23(22)39-29(43)45-30(2,3)4/h11-12,15-16,22-23H,8-10,13-14,17H2,1-7H3,(H,39,43)(H,35,38,40)/t22-,23-/m0/s1
InChIKeyILTJRBIUOBLIEN-GOTSBHOMSA-N
XLogP7.51
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.87
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S,2S)-2-[[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]cyclopentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-[[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]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-[[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]cyclopentyl]carbamate (CID 162423511) is tert-butyl N-[(1S,2S)-2-[[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]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-[[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]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-[[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]cyclopentyl]carbamate is Cc1nsc(-c2ccc3c(-c4nc(N[C@H]5CCC[C@@H]5NC(=O)OC(C)(C)C)ncc4C(F)(F)F)cn(COCC[Si](C)(C)C)c3n2)n1.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-[[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]cyclopentyl]carbamate?
The InChIKey is ILTJRBIUOBLIEN-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H41F3N8O3SSi/c1-18-36-27(46-41-18)24-12-11-19-20(16-42(26(19)37-24)17-44-13-14-47(5,6)7)25-21(31(32,33)34)15-35-28(40-25)38-22-9-8-10-23(22)39-29(43)45-30(2,3)4/h11-12,15-16,22-23H,8-10,13-14,17H2,1-7H3,(H,39,43)(H,35,38,40)/t22-,23-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-[[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]cyclopentyl]carbamate?
tert-butyl N-[(1S,2S)-2-[[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]cyclopentyl]carbamate has a molecular weight of 690.87 g/mol, XLogP of 7.51, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-[[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]cyclopentyl]carbamate is sourced from PubChem (CID 162423511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).