tert-butyl 7-[6-[[3-bromo-4-carbamoyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]hept-6-ynoate

C26H38BrN5O4Si — CID 168945681

IUPACtert-butyl 7-[6-[[3-bromo-4-carbamoyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]hept-6-ynoate
SMILESCC(C)(C)OC(=O)CCCCC#Cc1ccc(Nc2c(C(N)=O)c(Br)nn2COCC[Si](C)(C)C)nc1
InChIInChI=1S/C26H38BrN5O4Si/c1-26(2,3)36-21(33)12-10-8-7-9-11-19-13-14-20(29-17-19)30-25-22(24(28)34)23(27)31-32(25)18-35-15-16-37(4,5)6/h13-14,17H,7-8,10,12,15-16,18H2,1-6H3,(H2,28,34)(H,29,30)
InChIKeyAUQPZKLEOGTUNT-UHFFFAOYSA-N
MW592.61 g/mol
LogP5.45
Rot. Bonds12

About tert-butyl 7-[6-[[3-bromo-4-carbamoyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]hept-6-ynoate

tert-butyl 7-[6-[[3-bromo-4-carbamoyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]hept-6-ynoate (PubChem CID 168945681) has the molecular formula C26H38BrN5O4Si and a molecular weight of 592.61 g/mol. Its IUPAC name is tert-butyl 7-[6-[[3-bromo-4-carbamoyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]hept-6-ynoate.

Molecular Properties

Compound Nametert-butyl 7-[6-[[3-bromo-4-carbamoyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]hept-6-ynoate
PubChem CID168945681
Molecular FormulaC26H38BrN5O4Si
Molecular Weight592.61 g/mol
Exact Mass591.19
IUPAC Nametert-butyl 7-[6-[[3-bromo-4-carbamoyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]hept-6-ynoate
SMILESCC(C)(C)OC(=O)CCCCC#Cc1ccc(Nc2c(C(N)=O)c(Br)nn2COCC[Si](C)(C)C)nc1
InChIInChI=1S/C26H38BrN5O4Si/c1-26(2,3)36-21(33)12-10-8-7-9-11-19-13-14-20(29-17-19)30-25-22(24(28)34)23(27)31-32(25)18-35-15-16-37(4,5)6/h13-14,17H,7-8,10,12,15-16,18H2,1-6H3,(H2,28,34)(H,29,30)
InChIKeyAUQPZKLEOGTUNT-UHFFFAOYSA-N
XLogP5.45
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.61
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[6-[[3-bromo-4-carbamoyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]hept-6-ynoate with MolForge

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Related Compounds

methyl 6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyridine-3-carboxylate
CID 168945823
tert-butyl 2-[2-[3-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate
CID 168945447
tert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate
CID 177304673
2-methylpropyl 2-[4-[[6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]piperidin-1-yl]acetate
CID 174093552
tert-butyl 14-[4-[(4-sulfamoylphenyl)methoxy]phenyl]tetradec-13-ynoate
CID 177304664
tert-butyl 4-[4-[(E)-1-[3-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;tert-butyl 4-(4-iodophenoxy)butanoate;2-[[3-fluoro-5-(4,4,4-trifluorobut-1-ynyl)indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 157104040
tert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate
CID 162776481
methyl 4-bromo-2-(2-trimethylsilylethoxymethyl)indazole-7-carboxylate
CID 166173802
tert-butyl 5-[[4-[[3-(4-aminophenyl)-1-tert-butyl-4-carbamoylpyrazol-5-yl]amino]-2-pyridinyl]oxy]pentanoate
CID 168945984
2-[(3,4-dibromopyrazolo[3,4-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 168933803
tert-butyl N-(7-phenylhept-6-ynyl)carbamate
CID 12035507
tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate
CID 66851624

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-[[3-bromo-4-carbamoyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]hept-6-ynoate?
The IUPAC name of tert-butyl 7-[6-[[3-bromo-4-carbamoyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]hept-6-ynoate (CID 168945681) is tert-butyl 7-[6-[[3-bromo-4-carbamoyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]hept-6-ynoate.
What is the SMILES notation for tert-butyl 7-[6-[[3-bromo-4-carbamoyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]hept-6-ynoate?
The canonical SMILES for tert-butyl 7-[6-[[3-bromo-4-carbamoyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]hept-6-ynoate is CC(C)(C)OC(=O)CCCCC#Cc1ccc(Nc2c(C(N)=O)c(Br)nn2COCC[Si](C)(C)C)nc1.
What is the InChIKey of tert-butyl 7-[6-[[3-bromo-4-carbamoyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]hept-6-ynoate?
The InChIKey is AUQPZKLEOGTUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38BrN5O4Si/c1-26(2,3)36-21(33)12-10-8-7-9-11-19-13-14-20(29-17-19)30-25-22(24(28)34)23(27)31-32(25)18-35-15-16-37(4,5)6/h13-14,17H,7-8,10,12,15-16,18H2,1-6H3,(H2,28,34)(H,29,30).
What are the key properties of tert-butyl 7-[6-[[3-bromo-4-carbamoyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]hept-6-ynoate?
tert-butyl 7-[6-[[3-bromo-4-carbamoyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]hept-6-ynoate has a molecular weight of 592.61 g/mol, XLogP of 5.45, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-[[3-bromo-4-carbamoyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]hept-6-ynoate is sourced from PubChem (CID 168945681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).