3-[(2S)-6-imidazo[1,2-a]pyridin-5-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-3-enoic acid

C26H20F3N3O5S — CID 145207503

About 3-[(2S)-6-imidazo[1,2-a]pyridin-5-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-3-enoic acid

3-[(2S)-6-imidazo[1,2-a]pyridin-5-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-3-enoic acid (PubChem CID 145207503) has the molecular formula C26H20F3N3O5S and a molecular weight of 543.52 g/mol. Its IUPAC name is 3-[(2S)-6-imidazo[1,2-a]pyridin-5-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-3-enoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-6-imidazo[1,2-a]pyridin-5-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-3-enoic acid
• PubChem CID: 145207503
• Molecular Formula: C26H20F3N3O5S
• Molecular Weight: 543.52 g/mol
• Exact Mass: 543.11
• IUPAC Name: 3-[(2S)-6-imidazo[1,2-a]pyridin-5-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-3-enoic acid
• SMILES: C=C(CC(=O)O)[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cccc4nccn34)ccc2O1
• InChI: InChI=1S/C26H20F3N3O5S/c1-16(12-25(33)34)23-15-32(38(35,36)19-5-2-4-18(14-19)26(27,28)29)21-13-17(8-9-22(21)37-23)20-6-3-7-24-30-10-11-31(20)24/h2-11,13-14,23H,1,12,15H2,(H,33,34)/t23-/m1/s1
• InChIKey: DCJUGLZXMLYPJE-HSZRJFAPSA-N
• XLogP: 5.01
• TPSA: 101.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.52
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6-imidazo[1,2-a]pyridin-5-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-3-enoic acid?

The IUPAC name of 3-[(2S)-6-imidazo[1,2-a]pyridin-5-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-3-enoic acid (CID 145207503) is 3-[(2S)-6-imidazo[1,2-a]pyridin-5-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-3-enoic acid.

What is the SMILES notation for 3-[(2S)-6-imidazo[1,2-a]pyridin-5-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-3-enoic acid?

The canonical SMILES for 3-[(2S)-6-imidazo[1,2-a]pyridin-5-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-3-enoic acid is C=C(CC(=O)O)[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cccc4nccn34)ccc2O1.

What is the InChIKey of 3-[(2S)-6-imidazo[1,2-a]pyridin-5-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-3-enoic acid?

The InChIKey is DCJUGLZXMLYPJE-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H20F3N3O5S/c1-16(12-25(33)34)23-15-32(38(35,36)19-5-2-4-18(14-19)26(27,28)29)21-13-17(8-9-22(21)37-23)20-6-3-7-24-30-10-11-31(20)24/h2-11,13-14,23H,1,12,15H2,(H,33,34)/t23-/m1/s1.

What are the key properties of 3-[(2S)-6-imidazo[1,2-a]pyridin-5-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-3-enoic acid?

3-[(2S)-6-imidazo[1,2-a]pyridin-5-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-3-enoic acid has a molecular weight of 543.52 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-6-imidazo[1,2-a]pyridin-5-yl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]but-3-enoic acid is sourced from PubChem (CID 145207503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).