(3S)-3-(6-bromo-2-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one

C30H25BrFN3O2 — CID 58096022

About (3S)-3-(6-bromo-2-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one

(3S)-3-(6-bromo-2-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one (PubChem CID 58096022) has the molecular formula C30H25BrFN3O2 and a molecular weight of 558.45 g/mol. Its IUPAC name is (3S)-3-(6-bromo-2-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one.

Molecular Properties

• Compound Name: (3S)-3-(6-bromo-2-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one
• PubChem CID: 58096022
• Molecular Formula: C30H25BrFN3O2
• Molecular Weight: 558.45 g/mol
• Exact Mass: 557.11
• IUPAC Name: (3S)-3-(6-bromo-2-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one
• SMILES: Cc1ccc(-c2cc(C(=O)C[C@H](C)c3cccc(Br)n3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
• InChI: InChI=1S/C30H25BrFN3O2/c1-18-9-10-23(24(32)12-18)20-14-21(27-17-29(37-35-27)26-6-3-4-11-33-26)16-22(15-20)28(36)13-19(2)25-7-5-8-30(31)34-25/h3-12,14-16,19,29H,13,17H2,1-2H3/t19-,29?/m0/s1
• InChIKey: KUJVWOJTEZRBQG-KCHZNAQISA-N
• XLogP: 7.60
• TPSA: 64.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.45
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-bromo-2-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one?

The IUPAC name of (3S)-3-(6-bromo-2-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one (CID 58096022) is (3S)-3-(6-bromo-2-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one.

What is the SMILES notation for (3S)-3-(6-bromo-2-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one?

The canonical SMILES for (3S)-3-(6-bromo-2-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one is Cc1ccc(-c2cc(C(=O)C[C@H](C)c3cccc(Br)n3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1.

What is the InChIKey of (3S)-3-(6-bromo-2-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one?

The InChIKey is KUJVWOJTEZRBQG-KCHZNAQISA-N. The full InChI is InChI=1S/C30H25BrFN3O2/c1-18-9-10-23(24(32)12-18)20-14-21(27-17-29(37-35-27)26-6-3-4-11-33-26)16-22(15-20)28(36)13-19(2)25-7-5-8-30(31)34-25/h3-12,14-16,19,29H,13,17H2,1-2H3/t19-,29?/m0/s1.

What are the key properties of (3S)-3-(6-bromo-2-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one?

(3S)-3-(6-bromo-2-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one has a molecular weight of 558.45 g/mol, XLogP of 7.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(6-bromo-2-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one is sourced from PubChem (CID 58096022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).