4-tert-butyl-N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]piperidin-3-yl]benzamide

C31H47N7O3Si — CID 58540342

IUPAC4-tert-butyl-N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]piperidin-3-yl]benzamide
SMILESCc1cc(Nc2cc(N3CCCC(NC(=O)c4ccc(C(C)(C)C)cc4)C3)nn(COCC[Si](C)(C)C)c2=O)nn1C
InChIInChI=1S/C31H47N7O3Si/c1-22-18-27(34-36(22)5)33-26-19-28(35-38(30(26)40)21-41-16-17-42(6,7)8)37-15-9-10-25(20-37)32-29(39)23-11-13-24(14-12-23)31(2,3)4/h11-14,18-19,25H,9-10,15-17,20-21H2,1-8H3,(H,32,39)(H,33,34)
InChIKeyRYPNUUCHKRVHKL-UHFFFAOYSA-N
MW593.85 g/mol
LogP5.04
Rot. Bonds10

About 4-tert-butyl-N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]piperidin-3-yl]benzamide

4-tert-butyl-N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]piperidin-3-yl]benzamide (PubChem CID 58540342) has the molecular formula C31H47N7O3Si and a molecular weight of 593.85 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]piperidin-3-yl]benzamide
PubChem CID58540342
Molecular FormulaC31H47N7O3Si
Molecular Weight593.85 g/mol
Exact Mass593.35
IUPAC Name4-tert-butyl-N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]piperidin-3-yl]benzamide
SMILESCc1cc(Nc2cc(N3CCCC(NC(=O)c4ccc(C(C)(C)C)cc4)C3)nn(COCC[Si](C)(C)C)c2=O)nn1C
InChIInChI=1S/C31H47N7O3Si/c1-22-18-27(34-36(22)5)33-26-19-28(35-38(30(26)40)21-41-16-17-42(6,7)8)37-15-9-10-25(20-37)32-29(39)23-11-13-24(14-12-23)31(2,3)4/h11-14,18-19,25H,9-10,15-17,20-21H2,1-8H3,(H,32,39)(H,33,34)
InChIKeyRYPNUUCHKRVHKL-UHFFFAOYSA-N
XLogP5.04
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.85
LogP ≤ 55.04
H-Bond Donors ≤ 52
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 4-tert-butyl-N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]piperidin-3-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]piperidin-3-yl]benzamide (CID 58540342) is 4-tert-butyl-N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]piperidin-3-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]piperidin-3-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]piperidin-3-yl]benzamide is Cc1cc(Nc2cc(N3CCCC(NC(=O)c4ccc(C(C)(C)C)cc4)C3)nn(COCC[Si](C)(C)C)c2=O)nn1C.
What is the InChIKey of 4-tert-butyl-N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]piperidin-3-yl]benzamide?
The InChIKey is RYPNUUCHKRVHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N7O3Si/c1-22-18-27(34-36(22)5)33-26-19-28(35-38(30(26)40)21-41-16-17-42(6,7)8)37-15-9-10-25(20-37)32-29(39)23-11-13-24(14-12-23)31(2,3)4/h11-14,18-19,25H,9-10,15-17,20-21H2,1-8H3,(H,32,39)(H,33,34).
What are the key properties of 4-tert-butyl-N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]piperidin-3-yl]benzamide?
4-tert-butyl-N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]piperidin-3-yl]benzamide has a molecular weight of 593.85 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]piperidin-3-yl]benzamide is sourced from PubChem (CID 58540342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).