propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate

C28H41FN4O4SSi — CID 58114329

IUPACpropan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2ncc(COc3ccc(SCCO[Si](C)(C)C(C)(C)C)cc3F)c2C#N)CC1
InChIInChI=1S/C28H41FN4O4SSi/c1-20(2)37-27(34)32-12-10-22(11-13-32)33-25(17-30)21(18-31-33)19-35-26-9-8-23(16-24(26)29)38-15-14-36-39(6,7)28(3,4)5/h8-9,16,18,20,22H,10-15,19H2,1-7H3
InChIKeyJSYMMCLXRPGHBV-UHFFFAOYSA-N
MW576.81 g/mol
LogP6.77
Rot. Bonds10

About propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate

propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 58114329) has the molecular formula C28H41FN4O4SSi and a molecular weight of 576.81 g/mol. Its IUPAC name is propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate
PubChem CID58114329
Molecular FormulaC28H41FN4O4SSi
Molecular Weight576.81 g/mol
Exact Mass576.26
IUPAC Namepropan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2ncc(COc3ccc(SCCO[Si](C)(C)C(C)(C)C)cc3F)c2C#N)CC1
InChIInChI=1S/C28H41FN4O4SSi/c1-20(2)37-27(34)32-12-10-22(11-13-32)33-25(17-30)21(18-31-33)19-35-26-9-8-23(16-24(26)29)38-15-14-36-39(6,7)28(3,4)5/h8-9,16,18,20,22H,10-15,19H2,1-7H3
InChIKeyJSYMMCLXRPGHBV-UHFFFAOYSA-N
XLogP6.77
TPSA89.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.81
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

butyl 4-[4-[(4-carbamoyl-2-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate
CID 86650126
propan-2-yl 4-[5-cyano-4-[(3-cyanophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 67609582
propan-2-yl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 58114316
4-[5-cyano-4-[[2-fluoro-4-(3-methylimidazol-4-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid
CID 67478885
4-[5-cyano-4-[[2-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid
CID 123534391
(1-methylcyclopropyl) 4-[5-cyano-4-[[2-fluoro-4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 123825401
propan-2-yl 4-[4-[(4-cyanophenoxy)methyl]-5-(methyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123836325
4-[(4-cyano-2-fluorophenoxy)methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile;4-methylbenzenesulfonic acid
CID 172750098
propan-2-yl 4-[4-(4-ethoxy-2-fluorophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44514107
propan-2-yl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44514108
tert-butyl 4-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxy-1-pyridin-2-ylethoxy]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 171818765
4-[[4-(aminomethyl)-2-fluoro-3-methylphenoxy]methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile
CID 151839007

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate (CID 58114329) is propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(n2ncc(COc3ccc(SCCO[Si](C)(C)C(C)(C)C)cc3F)c2C#N)CC1.
What is the InChIKey of propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is JSYMMCLXRPGHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN4O4SSi/c1-20(2)37-27(34)32-12-10-22(11-13-32)33-25(17-30)21(18-31-33)19-35-26-9-8-23(16-24(26)29)38-15-14-36-39(6,7)28(3,4)5/h8-9,16,18,20,22H,10-15,19H2,1-7H3.
What are the key properties of propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate?
propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 576.81 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58114329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).