cis-(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]cyclopentan-1-ol

C29H36F3N5O3Si — CID 162423528

IUPACcis-(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]cyclopentan-1-ol
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@H]4O)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C29H36F3N5O3Si/c1-17-26(18(2)40-36-17)19-9-10-20-21(15-37(24(20)13-19)16-39-11-12-41(3,4)5)27-22(29(30,31)32)14-33-28(35-27)34-23-7-6-8-25(23)38/h9-10,13-15,23,25,38H,6-8,11-12,16H2,1-5H3,(H,33,34,35)/t23-,25+/m0/s1
InChIKeyDYWHRRVUMGRTMY-UKILVPOCSA-N
MW587.72 g/mol
LogP7.03
Rot. Bonds9

About cis-(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]cyclopentan-1-ol

cis-(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]cyclopentan-1-ol (PubChem CID 162423528) has the molecular formula C29H36F3N5O3Si and a molecular weight of 587.72 g/mol. Its IUPAC name is cis-(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]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(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]cyclopentan-1-ol
PubChem CID162423528
Molecular FormulaC29H36F3N5O3Si
Molecular Weight587.72 g/mol
Exact Mass587.25
IUPAC Namecis-(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]cyclopentan-1-ol
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@H]4O)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C29H36F3N5O3Si/c1-17-26(18(2)40-36-17)19-9-10-20-21(15-37(24(20)13-19)16-39-11-12-41(3,4)5)27-22(29(30,31)32)14-33-28(35-27)34-23-7-6-8-25(23)38/h9-10,13-15,23,25,38H,6-8,11-12,16H2,1-5H3,(H,33,34,35)/t23-,25+/m0/s1
InChIKeyDYWHRRVUMGRTMY-UKILVPOCSA-N
XLogP7.03
TPSA98.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 cis-(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]cyclopentan-1-ol?
The IUPAC name of cis-(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]cyclopentan-1-ol (CID 162423528) is cis-(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]cyclopentan-1-ol.
What is the SMILES notation for cis-(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]cyclopentan-1-ol?
The canonical SMILES for cis-(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]cyclopentan-1-ol is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@H]4O)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of cis-(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]cyclopentan-1-ol?
The InChIKey is DYWHRRVUMGRTMY-UKILVPOCSA-N. The full InChI is InChI=1S/C29H36F3N5O3Si/c1-17-26(18(2)40-36-17)19-9-10-20-21(15-37(24(20)13-19)16-39-11-12-41(3,4)5)27-22(29(30,31)32)14-33-28(35-27)34-23-7-6-8-25(23)38/h9-10,13-15,23,25,38H,6-8,11-12,16H2,1-5H3,(H,33,34,35)/t23-,25+/m0/s1.
What are the key properties of cis-(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]cyclopentan-1-ol?
cis-(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]cyclopentan-1-ol has a molecular weight of 587.72 g/mol, XLogP of 7.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(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]cyclopentan-1-ol is sourced from PubChem (CID 162423528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).