tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate

C27H43FN4O3Si — CID 176706679

IUPACtert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate
SMILESCCc1nc(-c2ccc(F)cn2)n(COCC[Si](C)(C)C)c1C1CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C27H43FN4O3Si/c1-9-22-24(21-12-13-31(17-19(21)2)26(33)35-27(3,4)5)32(18-34-14-15-36(6,7)8)25(30-22)23-11-10-20(28)16-29-23/h10-11,16,19,21H,9,12-15,17-18H2,1-8H3
InChIKeyCEGDCBKSFMGXAM-UHFFFAOYSA-N
MW518.75 g/mol
LogP6.32
Rot. Bonds8

About tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate

tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate (PubChem CID 176706679) has the molecular formula C27H43FN4O3Si and a molecular weight of 518.75 g/mol. Its IUPAC name is tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate
PubChem CID176706679
Molecular FormulaC27H43FN4O3Si
Molecular Weight518.75 g/mol
Exact Mass518.31
IUPAC Nametert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate
SMILESCCc1nc(-c2ccc(F)cn2)n(COCC[Si](C)(C)C)c1C1CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C27H43FN4O3Si/c1-9-22-24(21-12-13-31(17-19(21)2)26(33)35-27(3,4)5)32(18-34-14-15-36(6,7)8)25(30-22)23-11-10-20(28)16-29-23/h10-11,16,19,21H,9,12-15,17-18H2,1-8H3
InChIKeyCEGDCBKSFMGXAM-UHFFFAOYSA-N
XLogP6.32
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-fluoro-2-(5-fluoro-2-pyridinyl)-1H-imidazol-5-yl]-3-methylpiperidine-1-carboxylate
CID 176706598
tert-butyl 4-[1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperidine-1-carboxylate
CID 70104650
tert-butyl (4S)-4-[2-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidine-1-carboxylate
CID 144864282
tert-butyl (3R,4R)-4-methyl-3-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
CID 58078504
tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]amino]piperidine-1-carboxylate
CID 175182585
tert-butyl 4-[4-chloro-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 90420501
tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate
CID 67494768
tert-butyl 4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate
CID 22495649
tert-butyl 2-(5-fluoro-2-pyridinyl)pyrrolidine-1-carboxylate
CID 126492165
tert-butyl 3-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 71250559
tert-butyl 3-[[1-(5-fluoro-2-pyridinyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 104538150
tert-butyl 4-[[6-(2-fluoro-6-methyl-3-pyridinyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 66673220

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate (CID 176706679) is tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate is CCc1nc(-c2ccc(F)cn2)n(COCC[Si](C)(C)C)c1C1CCN(C(=O)OC(C)(C)C)CC1C.
What is the InChIKey of tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate?
The InChIKey is CEGDCBKSFMGXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43FN4O3Si/c1-9-22-24(21-12-13-31(17-19(21)2)26(33)35-27(3,4)5)32(18-34-14-15-36(6,7)8)25(30-22)23-11-10-20(28)16-29-23/h10-11,16,19,21H,9,12-15,17-18H2,1-8H3.
What are the key properties of tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate?
tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate has a molecular weight of 518.75 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 176706679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).