2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

C27H20FN5O3S — CID 137352549

About 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 137352549) has the molecular formula C27H20FN5O3S and a molecular weight of 513.55 g/mol. Its IUPAC name is 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 137352549
• Molecular Formula: C27H20FN5O3S
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.13
• IUPAC Name: 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: Cc1c(C#Cc2ccc(N)nc2)ccc2c1C(=O)N(C(C(=O)Nc1nccs1)c1cc(F)ccc1O)C2
• InChI: InChI=1S/C27H20FN5O3S/c1-15-17(4-2-16-3-9-22(29)31-13-16)5-6-18-14-33(26(36)23(15)18)24(20-12-19(28)7-8-21(20)34)25(35)32-27-30-10-11-37-27/h3,5-13,24,34H,14H2,1H3,(H2,29,31)(H,30,32,35)
• InChIKey: XOSBFRTYVOUTMV-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 121.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 137352549) is 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is Cc1c(C#Cc2ccc(N)nc2)ccc2c1C(=O)N(C(C(=O)Nc1nccs1)c1cc(F)ccc1O)C2.

What is the InChIKey of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is XOSBFRTYVOUTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5O3S/c1-15-17(4-2-16-3-9-22(29)31-13-16)5-6-18-14-33(26(36)23(15)18)24(20-12-19(28)7-8-21(20)34)25(35)32-27-30-10-11-37-27/h3,5-13,24,34H,14H2,1H3,(H2,29,31)(H,30,32,35).

What are the key properties of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 513.55 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 137352549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).