[[2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)acetyl]-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate

C27H17F3N6O5S — CID 155658159

IUPAC[[2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)acetyl]-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate
SMILESNc1ccc(C#Cc2ccc3c(c2)C(=O)N(C(C(=O)N(OC(=O)C(F)(F)F)c2nccs2)c2ncccc2O)C3)cn1
InChIInChI=1S/C27H17F3N6O5S/c28-27(29,30)25(40)41-36(26-33-10-11-42-26)24(39)22(21-19(37)2-1-9-32-21)35-14-17-7-5-15(12-18(17)23(35)38)3-4-16-6-8-20(31)34-13-16/h1-2,5-13,22,37H,14H2,(H2,31,34)
InChIKeyBBFMLGZNUJEKET-UHFFFAOYSA-N
MW594.53 g/mol
LogP3.37
Rot. Bonds4

About [[2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)acetyl]-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate

[[2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)acetyl]-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate (PubChem CID 155658159) has the molecular formula C27H17F3N6O5S and a molecular weight of 594.53 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)acetyl]-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)acetyl]-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate
PubChem CID155658159
Molecular FormulaC27H17F3N6O5S
Molecular Weight594.53 g/mol
Exact Mass594.09
IUPAC Name[[2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)acetyl]-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate
SMILESNc1ccc(C#Cc2ccc3c(c2)C(=O)N(C(C(=O)N(OC(=O)C(F)(F)F)c2nccs2)c2ncccc2O)C3)cn1
InChIInChI=1S/C27H17F3N6O5S/c28-27(29,30)25(40)41-36(26-33-10-11-42-26)24(39)22(21-19(37)2-1-9-32-21)35-14-17-7-5-15(12-18(17)23(35)38)3-4-16-6-8-20(31)34-13-16/h1-2,5-13,22,37H,14H2,(H2,31,34)
InChIKeyBBFMLGZNUJEKET-UHFFFAOYSA-N
XLogP3.37
TPSA151.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.53
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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-(3-hydroxy-2-pyridinyl)acetyl]-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)acetyl]-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate (CID 155658159) is [[2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)acetyl]-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate.
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)acetyl]-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)acetyl]-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate is Nc1ccc(C#Cc2ccc3c(c2)C(=O)N(C(C(=O)N(OC(=O)C(F)(F)F)c2nccs2)c2ncccc2O)C3)cn1.
What is the InChIKey of [[2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)acetyl]-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate?
The InChIKey is BBFMLGZNUJEKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N6O5S/c28-27(29,30)25(40)41-36(26-33-10-11-42-26)24(39)22(21-19(37)2-1-9-32-21)35-14-17-7-5-15(12-18(17)23(35)38)3-4-16-6-8-20(31)34-13-16/h1-2,5-13,22,37H,14H2,(H2,31,34).
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)acetyl]-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate?
[[2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)acetyl]-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate has a molecular weight of 594.53 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 10 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)acetyl]-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155658159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).