(2,2,2-trifluoroacetyl) (2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoate

C26H21F3N4O4S — CID 87519358

About (2,2,2-trifluoroacetyl) (2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoate

(2,2,2-trifluoroacetyl) (2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoate (PubChem CID 87519358) has the molecular formula C26H21F3N4O4S and a molecular weight of 542.54 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoate
• PubChem CID: 87519358
• Molecular Formula: C26H21F3N4O4S
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.12
• IUPAC Name: (2,2,2-trifluoroacetyl) (2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoate
• SMILES: CC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4cccnc4s3)cc2)cc1)C(=O)OC(=O)C(F)(F)F
• InChI: InChI=1S/C26H21F3N4O4S/c1-14(2)20(23(35)37-24(36)26(27,28)29)33-21(34)17-7-5-15(6-8-17)16-9-11-18(12-10-16)31-25-32-19-4-3-13-30-22(19)38-25/h3-14,20H,1-2H3,(H,31,32)(H,33,34)/t20-/m0/s1
• InChIKey: AMMBAERKHQEYJM-FQEVSTJZSA-N
• XLogP: 5.49
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoate (CID 87519358) is (2,2,2-trifluoroacetyl) (2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoate is CC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4cccnc4s3)cc2)cc1)C(=O)OC(=O)C(F)(F)F.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoate?

The InChIKey is AMMBAERKHQEYJM-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H21F3N4O4S/c1-14(2)20(23(35)37-24(36)26(27,28)29)33-21(34)17-7-5-15(6-8-17)16-9-11-18(12-10-16)31-25-32-19-4-3-13-30-22(19)38-25/h3-14,20H,1-2H3,(H,31,32)(H,33,34)/t20-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoate?

(2,2,2-trifluoroacetyl) (2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoate has a molecular weight of 542.54 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoate is sourced from PubChem (CID 87519358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).