tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]piperidine-1-carboxylate

C34H48FN7O4Si — CID 71280034

IUPACtert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(C4CCN(C(=O)OC(C)(C)C)CC4)c4cc(F)ccc34)nc12
InChIInChI=1S/C34H48FN7O4Si/c1-33(2,3)38-31(43)25-20-41(21-45-16-17-47(7,8)9)30-29(25)37-26(19-36-30)28-24-11-10-22(35)18-27(24)42(39-28)23-12-14-40(15-13-23)32(44)46-34(4,5)6/h10-11,18-20,23H,12-17,21H2,1-9H3,(H,38,43)
InChIKeyDIUTUIYHJYFRQR-UHFFFAOYSA-N
MW665.89 g/mol
LogP7.00
Rot. Bonds8

About tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]piperidine-1-carboxylate (PubChem CID 71280034) has the molecular formula C34H48FN7O4Si and a molecular weight of 665.89 g/mol. Its IUPAC name is tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]piperidine-1-carboxylate
PubChem CID71280034
Molecular FormulaC34H48FN7O4Si
Molecular Weight665.89 g/mol
Exact Mass665.35
IUPAC Nametert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(C4CCN(C(=O)OC(C)(C)C)CC4)c4cc(F)ccc34)nc12
InChIInChI=1S/C34H48FN7O4Si/c1-33(2,3)38-31(43)25-20-41(21-45-16-17-47(7,8)9)30-29(25)37-26(19-36-30)28-24-11-10-22(35)18-27(24)42(39-28)23-12-14-40(15-13-23)32(44)46-34(4,5)6/h10-11,18-20,23H,12-17,21H2,1-9H3,(H,38,43)
InChIKeyDIUTUIYHJYFRQR-UHFFFAOYSA-N
XLogP7.00
TPSA116.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.89
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]piperidine-1-carboxylate (CID 71280034) is tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]piperidine-1-carboxylate is CC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(C4CCN(C(=O)OC(C)(C)C)CC4)c4cc(F)ccc34)nc12.
What is the InChIKey of tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]piperidine-1-carboxylate?
The InChIKey is DIUTUIYHJYFRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48FN7O4Si/c1-33(2,3)38-31(43)25-20-41(21-45-16-17-47(7,8)9)30-29(25)37-26(19-36-30)28-24-11-10-22(35)18-27(24)42(39-28)23-12-14-40(15-13-23)32(44)46-34(4,5)6/h10-11,18-20,23H,12-17,21H2,1-9H3,(H,38,43).
What are the key properties of tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]piperidine-1-carboxylate has a molecular weight of 665.89 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71280034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).