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

C26H18FN5O3S — CID 137352934

IUPAC2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESNc1ccc(C#Cc2ccc3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2cc(F)ccc2O)C3)cn1
InChIInChI=1S/C26H18FN5O3S/c27-18-6-7-21(33)20(12-18)23(24(34)31-26-29-9-10-36-26)32-14-17-5-3-15(11-19(17)25(32)35)1-2-16-4-8-22(28)30-13-16/h3-13,23,33H,14H2,(H2,28,30)(H,29,31,34)
InChIKeyCOCRVNQUKPDLBN-UHFFFAOYSA-N
MW499.53 g/mol
LogP3.70
Rot. Bonds4

About 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-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]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 137352934) has the molecular formula C26H18FN5O3S and a molecular weight of 499.53 g/mol. Its IUPAC name is 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-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-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
PubChem CID137352934
Molecular FormulaC26H18FN5O3S
Molecular Weight499.53 g/mol
Exact Mass499.11
IUPAC Name2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESNc1ccc(C#Cc2ccc3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2cc(F)ccc2O)C3)cn1
InChIInChI=1S/C26H18FN5O3S/c27-18-6-7-21(33)20(12-18)23(24(34)31-26-29-9-10-36-26)32-14-17-5-3-15(11-19(17)25(32)35)1-2-16-4-8-22(28)30-13-16/h3-13,23,33H,14H2,(H2,28,30)(H,29,31,34)
InChIKeyCOCRVNQUKPDLBN-UHFFFAOYSA-N
XLogP3.70
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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]-2-(5-fluoro-2-hydroxyphenyl)-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-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 137352934) is 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-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]-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]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is Nc1ccc(C#Cc2ccc3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2cc(F)ccc2O)C3)cn1.
What is the InChIKey of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is COCRVNQUKPDLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN5O3S/c27-18-6-7-21(33)20(12-18)23(24(34)31-26-29-9-10-36-26)32-14-17-5-3-15(11-19(17)25(32)35)1-2-16-4-8-22(28)30-13-16/h3-13,23,33H,14H2,(H2,28,30)(H,29,31,34).
What are the key properties of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-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-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 499.53 g/mol, XLogP of 3.70, 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]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 137352934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).