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

C27H20FN5O3S — CID 137352900

IUPAC2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(C#Cc3ccc(N)nc3)cc2C1=O
InChIInChI=1S/C27H20FN5O3S/c1-36-22-8-7-19(28)13-21(22)24(25(34)32-27-30-10-11-37-27)33-15-18-6-4-16(12-20(18)26(33)35)2-3-17-5-9-23(29)31-14-17/h4-14,24H,15H2,1H3,(H2,29,31)(H,30,32,34)
InChIKeySKWYUNXAIZFZNS-UHFFFAOYSA-N
MW513.55 g/mol
LogP4.00
Rot. Bonds5

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

2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 137352900) 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]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
PubChem CID137352900
Molecular FormulaC27H20FN5O3S
Molecular Weight513.55 g/mol
Exact Mass513.13
IUPAC Name2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(C#Cc3ccc(N)nc3)cc2C1=O
InChIInChI=1S/C27H20FN5O3S/c1-36-22-8-7-19(28)13-21(22)24(25(34)32-27-30-10-11-37-27)33-15-18-6-4-16(12-20(18)26(33)35)2-3-17-5-9-23(29)31-14-17/h4-14,24H,15H2,1H3,(H2,29,31)(H,30,32,34)
InChIKeySKWYUNXAIZFZNS-UHFFFAOYSA-N
XLogP4.00
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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]-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 137352900) is 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is COc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(C#Cc3ccc(N)nc3)cc2C1=O.
What is the InChIKey of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is SKWYUNXAIZFZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5O3S/c1-36-22-8-7-19(28)13-21(22)24(25(34)32-27-30-10-11-37-27)33-15-18-6-4-16(12-20(18)26(33)35)2-3-17-5-9-23(29)31-14-17/h4-14,24H,15H2,1H3,(H2,29,31)(H,30,32,34).
What are the key properties of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 513.55 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 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]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 137352900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).