2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)-2-[1-(2-trimethylsilylethoxymethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]acetamide

C32H35N7O3SSi — CID 150356202

IUPAC2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)-2-[1-(2-trimethylsilylethoxymethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]acetamide
SMILESC[Si](C)(C)CCOCn1nc(C(C(=O)Nc2nccs2)N2Cc3ccc(C#Cc4ccc(N)nc4)cc3C2=O)c2c1CCC2
InChIInChI=1S/C32H35N7O3SSi/c1-44(2,3)16-14-42-20-39-26-6-4-5-24(26)28(37-39)29(30(40)36-32-34-13-15-43-32)38-19-23-11-9-21(17-25(23)31(38)41)7-8-22-10-12-27(33)35-18-22/h9-13,15,17-18,29H,4-6,14,16,19-20H2,1-3H3,(H2,33,35)(H,34,36,40)
InChIKeyGUTNOLRYBMXKPP-UHFFFAOYSA-N
MW625.83 g/mol
LogP4.85
Rot. Bonds9

About 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)-2-[1-(2-trimethylsilylethoxymethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]acetamide

2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)-2-[1-(2-trimethylsilylethoxymethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]acetamide (PubChem CID 150356202) has the molecular formula C32H35N7O3SSi and a molecular weight of 625.83 g/mol. Its IUPAC name is 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)-2-[1-(2-trimethylsilylethoxymethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)-2-[1-(2-trimethylsilylethoxymethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]acetamide
PubChem CID150356202
Molecular FormulaC32H35N7O3SSi
Molecular Weight625.83 g/mol
Exact Mass625.23
IUPAC Name2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)-2-[1-(2-trimethylsilylethoxymethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]acetamide
SMILESC[Si](C)(C)CCOCn1nc(C(C(=O)Nc2nccs2)N2Cc3ccc(C#Cc4ccc(N)nc4)cc3C2=O)c2c1CCC2
InChIInChI=1S/C32H35N7O3SSi/c1-44(2,3)16-14-42-20-39-26-6-4-5-24(26)28(37-39)29(30(40)36-32-34-13-15-43-32)38-19-23-11-9-21(17-25(23)31(38)41)7-8-22-10-12-27(33)35-18-22/h9-13,15,17-18,29H,4-6,14,16,19-20H2,1-3H3,(H2,33,35)(H,34,36,40)
InChIKeyGUTNOLRYBMXKPP-UHFFFAOYSA-N
XLogP4.85
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.83
LogP ≤ 54.85
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)-2-[1-(2-trimethylsilylethoxymethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]acetamide?
The IUPAC name of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)-2-[1-(2-trimethylsilylethoxymethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]acetamide (CID 150356202) is 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)-2-[1-(2-trimethylsilylethoxymethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)-2-[1-(2-trimethylsilylethoxymethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)-2-[1-(2-trimethylsilylethoxymethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]acetamide is C[Si](C)(C)CCOCn1nc(C(C(=O)Nc2nccs2)N2Cc3ccc(C#Cc4ccc(N)nc4)cc3C2=O)c2c1CCC2.
What is the InChIKey of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)-2-[1-(2-trimethylsilylethoxymethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]acetamide?
The InChIKey is GUTNOLRYBMXKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O3SSi/c1-44(2,3)16-14-42-20-39-26-6-4-5-24(26)28(37-39)29(30(40)36-32-34-13-15-43-32)38-19-23-11-9-21(17-25(23)31(38)41)7-8-22-10-12-27(33)35-18-22/h9-13,15,17-18,29H,4-6,14,16,19-20H2,1-3H3,(H2,33,35)(H,34,36,40).
What are the key properties of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)-2-[1-(2-trimethylsilylethoxymethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]acetamide?
2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)-2-[1-(2-trimethylsilylethoxymethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]acetamide has a molecular weight of 625.83 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)-2-[1-(2-trimethylsilylethoxymethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]acetamide is sourced from PubChem (CID 150356202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).