[(1R,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] methanesulfonate

C30H38F3N5O5SSi — CID 151713498

IUPAC[(1R,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] methanesulfonate
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@H]4OS(C)(=O)=O)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C30H38F3N5O5SSi/c1-18-27(19(2)42-37-18)20-10-11-21-22(16-38(25(21)14-20)17-41-12-13-45(4,5)6)28-23(30(31,32)33)15-34-29(36-28)35-24-8-7-9-26(24)43-44(3,39)40/h10-11,14-16,24,26H,7-9,12-13,17H2,1-6H3,(H,34,35,36)/t24-,26+/m0/s1
InChIKeyRHAXFQYRFXDOAJ-AZGAKELHSA-N
MW665.81 g/mol
LogP7.01
Rot. Bonds11

About [(1R,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] methanesulfonate

[(1R,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] methanesulfonate (PubChem CID 151713498) has the molecular formula C30H38F3N5O5SSi and a molecular weight of 665.81 g/mol. Its IUPAC name is [(1R,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] methanesulfonate.

Molecular Properties

Compound Name[(1R,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] methanesulfonate
PubChem CID151713498
Molecular FormulaC30H38F3N5O5SSi
Molecular Weight665.81 g/mol
Exact Mass665.23
IUPAC Name[(1R,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] methanesulfonate
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@H]4OS(C)(=O)=O)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C30H38F3N5O5SSi/c1-18-27(19(2)42-37-18)20-10-11-21-22(16-38(25(21)14-20)17-41-12-13-45(4,5)6)28-23(30(31,32)33)15-34-29(36-28)35-24-8-7-9-26(24)43-44(3,39)40/h10-11,14-16,24,26H,7-9,12-13,17H2,1-6H3,(H,34,35,36)/t24-,26+/m0/s1
InChIKeyRHAXFQYRFXDOAJ-AZGAKELHSA-N
XLogP7.01
TPSA121.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.81
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,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] methanesulfonate?
The IUPAC name of [(1R,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] methanesulfonate (CID 151713498) is [(1R,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] methanesulfonate.
What is the SMILES notation for [(1R,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] methanesulfonate?
The canonical SMILES for [(1R,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] methanesulfonate is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@H]4OS(C)(=O)=O)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of [(1R,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] methanesulfonate?
The InChIKey is RHAXFQYRFXDOAJ-AZGAKELHSA-N. The full InChI is InChI=1S/C30H38F3N5O5SSi/c1-18-27(19(2)42-37-18)20-10-11-21-22(16-38(25(21)14-20)17-41-12-13-45(4,5)6)28-23(30(31,32)33)15-34-29(36-28)35-24-8-7-9-26(24)43-44(3,39)40/h10-11,14-16,24,26H,7-9,12-13,17H2,1-6H3,(H,34,35,36)/t24-,26+/m0/s1.
What are the key properties of [(1R,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] methanesulfonate?
[(1R,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] methanesulfonate has a molecular weight of 665.81 g/mol, XLogP of 7.01, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,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] methanesulfonate is sourced from PubChem (CID 151713498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).