(3S)-3-(5-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 58095995

About (3S)-3-(5-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-(5-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 58095995) has the molecular formula C30H25BrFN3O2 and a molecular weight of 558.45 g/mol. Its IUPAC name is (3S)-3-(5-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-(5-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: 58095995
• Molecular Formula: C30H25BrFN3O2
• Molecular Weight: 558.45 g/mol
• Exact Mass: 557.11
• IUPAC Name: (3S)-3-(5-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)c3ccc(Br)cn3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
• InChI: InChI=1S/C30H25BrFN3O2/c1-18-6-8-24(25(32)11-18)20-13-21(28-16-30(37-35-28)27-5-3-4-10-33-27)15-22(14-20)29(36)12-19(2)26-9-7-23(31)17-34-26/h3-11,13-15,17,19,30H,12,16H2,1-2H3/t19-,30?/m0/s1
• InChIKey: ZGVSLWLSVQRMCA-QUZMYUOTSA-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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-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-(5-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 58095995) is (3S)-3-(5-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-(5-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-(5-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)c3ccc(Br)cn3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1.

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

What are the key properties of (3S)-3-(5-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-(5-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-(5-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 58095995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).