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

C27H17F3N6O4S — CID 137353257

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

[2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-pyridinyl] 2,2,2-trifluoroacetate (PubChem CID 137353257) has the molecular formula C27H17F3N6O4S and a molecular weight of 578.53 g/mol. Its IUPAC name is [2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-pyridinyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-pyridinyl] 2,2,2-trifluoroacetate
• PubChem CID: 137353257
• Molecular Formula: C27H17F3N6O4S
• Molecular Weight: 578.53 g/mol
• Exact Mass: 578.10
• IUPAC Name: [2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-pyridinyl] 2,2,2-trifluoroacetate
• SMILES: Nc1ccc(C#Cc2ccc3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2ncccc2OC(=O)C(F)(F)F)C3)cn1
• InChI: InChI=1S/C27H17F3N6O4S/c28-27(29,30)25(39)40-19-2-1-9-32-21(19)22(23(37)35-26-33-10-11-41-26)36-14-17-7-5-15(12-18(17)24(36)38)3-4-16-6-8-20(31)34-13-16/h1-2,5-13,22H,14H2,(H2,31,34)(H,33,35,37)
• InChIKey: USJBSOHKFJSHNL-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 140.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.53
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-pyridinyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-pyridinyl] 2,2,2-trifluoroacetate (CID 137353257) is [2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-pyridinyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-pyridinyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-pyridinyl] 2,2,2-trifluoroacetate is Nc1ccc(C#Cc2ccc3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2ncccc2OC(=O)C(F)(F)F)C3)cn1.

What is the InChIKey of [2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-pyridinyl] 2,2,2-trifluoroacetate?

The InChIKey is USJBSOHKFJSHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N6O4S/c28-27(29,30)25(39)40-19-2-1-9-32-21(19)22(23(37)35-26-33-10-11-41-26)36-14-17-7-5-15(12-18(17)24(36)38)3-4-16-6-8-20(31)34-13-16/h1-2,5-13,22H,14H2,(H2,31,34)(H,33,35,37).

What are the key properties of [2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-pyridinyl] 2,2,2-trifluoroacetate?

[2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-pyridinyl] 2,2,2-trifluoroacetate has a molecular weight of 578.53 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-pyridinyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 137353257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).