2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid

C27H19F3N6O5S — CID 137353255

IUPAC2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESNc1ccc(C#Cc2ccc3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2ncccc2O)C3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H18N6O3S.C2HF3O2/c26-20-8-6-16(13-29-20)4-3-15-5-7-17-14-31(24(34)18(17)12-15)22(21-19(32)2-1-9-27-21)23(33)30-25-28-10-11-35-25;3-2(4,5)1(6)7/h1-2,5-13,22,32H,14H2,(H2,26,29)(H,28,30,33);(H,6,7)
InChIKeyIJTNNJYXPOFEGW-UHFFFAOYSA-N
MW596.55 g/mol
LogP3.59
Rot. Bonds4

About 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid

2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 137353255) has the molecular formula C27H19F3N6O5S and a molecular weight of 596.55 g/mol. Its IUPAC name is 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID137353255
Molecular FormulaC27H19F3N6O5S
Molecular Weight596.55 g/mol
Exact Mass596.11
IUPAC Name2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESNc1ccc(C#Cc2ccc3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2ncccc2O)C3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H18N6O3S.C2HF3O2/c26-20-8-6-16(13-29-20)4-3-15-5-7-17-14-31(24(34)18(17)12-15)22(21-19(32)2-1-9-27-21)23(33)30-25-28-10-11-35-25;3-2(4,5)1(6)7/h1-2,5-13,22,32H,14H2,(H2,26,29)(H,28,30,33);(H,6,7)
InChIKeyIJTNNJYXPOFEGW-UHFFFAOYSA-N
XLogP3.59
TPSA171.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.55
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid (CID 137353255) is 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid is Nc1ccc(C#Cc2ccc3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2ncccc2O)C3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is IJTNNJYXPOFEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O3S.C2HF3O2/c26-20-8-6-16(13-29-20)4-3-15-5-7-17-14-31(24(34)18(17)12-15)22(21-19(32)2-1-9-27-21)23(33)30-25-28-10-11-35-25;3-2(4,5)1(6)7/h1-2,5-13,22,32H,14H2,(H2,26,29)(H,28,30,33);(H,6,7).
What are the key properties of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid?
2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 596.55 g/mol, XLogP of 3.59, 4 rotatable bonds, 4 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]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137353255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).