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

C34H45F3N6O4Si — CID 151740112

IUPACtert-butyl N-[(2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCC4NC(=O)OC(C)(C)C)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C34H45F3N6O4Si/c1-20-29(21(2)47-42-20)22-12-13-23-24(18-43(28(23)16-22)19-45-14-15-48(6,7)8)30-25(34(35,36)37)17-38-31(41-30)39-26-10-9-11-27(26)40-32(44)46-33(3,4)5/h12-13,16-18,26-27H,9-11,14-15,19H2,1-8H3,(H,40,44)(H,38,39,41)/t26-,27?/m0/s1
InChIKeyRMIQCFKRWMHPFC-QBHOUYDASA-N
MW686.85 g/mol
LogP8.56
Rot. Bonds10

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

tert-butyl N-[(2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate (PubChem CID 151740112) has the molecular formula C34H45F3N6O4Si and a molecular weight of 686.85 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
PubChem CID151740112
Molecular FormulaC34H45F3N6O4Si
Molecular Weight686.85 g/mol
Exact Mass686.32
IUPAC Nametert-butyl N-[(2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCC4NC(=O)OC(C)(C)C)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C34H45F3N6O4Si/c1-20-29(21(2)47-42-20)22-12-13-23-24(18-43(28(23)16-22)19-45-14-15-48(6,7)8)30-25(34(35,36)37)17-38-31(41-30)39-26-10-9-11-27(26)40-32(44)46-33(3,4)5/h12-13,16-18,26-27H,9-11,14-15,19H2,1-8H3,(H,40,44)(H,38,39,41)/t26-,27?/m0/s1
InChIKeyRMIQCFKRWMHPFC-QBHOUYDASA-N
XLogP8.56
TPSA116.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.85
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 N-[(2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate (CID 151740112) is tert-butyl N-[(2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCC4NC(=O)OC(C)(C)C)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of tert-butyl N-[(2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
The InChIKey is RMIQCFKRWMHPFC-QBHOUYDASA-N. The full InChI is InChI=1S/C34H45F3N6O4Si/c1-20-29(21(2)47-42-20)22-12-13-23-24(18-43(28(23)16-22)19-45-14-15-48(6,7)8)30-25(34(35,36)37)17-38-31(41-30)39-26-10-9-11-27(26)40-32(44)46-33(3,4)5/h12-13,16-18,26-27H,9-11,14-15,19H2,1-8H3,(H,40,44)(H,38,39,41)/t26-,27?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
tert-butyl N-[(2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate has a molecular weight of 686.85 g/mol, XLogP of 8.56, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate is sourced from PubChem (CID 151740112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).