tert-butyl 4-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]piperidine-1-carboxylate

C37H52FN9O4Si — CID 67034716

IUPACtert-butyl 4-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)[C@H]1CN(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncnn4COCC[Si](C)(C)C)c(F)c3)c2n1
InChIInChI=1S/C37H52FN9O4Si/c1-25(2)31-22-44(21-26-11-14-43(15-12-26)36(49)51-37(3,4)5)35(48)47(31)32-13-16-45-34(42-32)29(20-40-45)27-9-10-28(30(38)19-27)33-39-23-41-46(33)24-50-17-18-52(6,7)8/h9-10,13,16,19-20,23,25-26,31H,11-12,14-15,17-18,21-22,24H2,1-8H3/t31-/m1/s1
InChIKeyJBIHXBVCZRYLGM-WJOKGBTCSA-N
MW733.97 g/mol
LogP7.02
Rot. Bonds11

About tert-butyl 4-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 67034716) has the molecular formula C37H52FN9O4Si and a molecular weight of 733.97 g/mol. Its IUPAC name is tert-butyl 4-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID67034716
Molecular FormulaC37H52FN9O4Si
Molecular Weight733.97 g/mol
Exact Mass733.39
IUPAC Nametert-butyl 4-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)[C@H]1CN(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncnn4COCC[Si](C)(C)C)c(F)c3)c2n1
InChIInChI=1S/C37H52FN9O4Si/c1-25(2)31-22-44(21-26-11-14-43(15-12-26)36(49)51-37(3,4)5)35(48)47(31)32-13-16-45-34(42-32)29(20-40-45)27-9-10-28(30(38)19-27)33-39-23-41-46(33)24-50-17-18-52(6,7)8/h9-10,13,16,19-20,23,25-26,31H,11-12,14-15,17-18,21-22,24H2,1-8H3/t31-/m1/s1
InChIKeyJBIHXBVCZRYLGM-WJOKGBTCSA-N
XLogP7.02
TPSA123.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.97
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]piperidine-1-carboxylate (CID 67034716) is tert-butyl 4-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]piperidine-1-carboxylate is CC(C)[C@H]1CN(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncnn4COCC[Si](C)(C)C)c(F)c3)c2n1.
What is the InChIKey of tert-butyl 4-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is JBIHXBVCZRYLGM-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H52FN9O4Si/c1-25(2)31-22-44(21-26-11-14-43(15-12-26)36(49)51-37(3,4)5)35(48)47(31)32-13-16-45-34(42-32)29(20-40-45)27-9-10-28(30(38)19-27)33-39-23-41-46(33)24-50-17-18-52(6,7)8/h9-10,13,16,19-20,23,25-26,31H,11-12,14-15,17-18,21-22,24H2,1-8H3/t31-/m1/s1.
What are the key properties of tert-butyl 4-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 733.97 g/mol, XLogP of 7.02, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67034716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).