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

C29H25FN4O2 — CID 42632767

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

(3S)-3-(5-fluoro-2-pyridinyl)-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]butan-1-one (PubChem CID 42632767) has the molecular formula C29H25FN4O2 and a molecular weight of 480.54 g/mol. Its IUPAC name is (3S)-3-(5-fluoro-2-pyridinyl)-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]butan-1-one.

Molecular Properties

• Compound Name: (3S)-3-(5-fluoro-2-pyridinyl)-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]butan-1-one
• PubChem CID: 42632767
• Molecular Formula: C29H25FN4O2
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.20
• IUPAC Name: (3S)-3-(5-fluoro-2-pyridinyl)-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-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(F)cn3)cc(C3=NO[C@H](c4ccccn4)C3)c2)nc1
• InChI: InChI=1S/C29H25FN4O2/c1-18-6-8-25(32-16-18)20-12-21(27-15-29(36-34-27)26-5-3-4-10-31-26)14-22(13-20)28(35)11-19(2)24-9-7-23(30)17-33-24/h3-10,12-14,16-17,19,29H,11,15H2,1-2H3/t19-,29-/m0/s1
• InChIKey: HTFLKUVHGGBTEP-SLQAJWMNSA-N
• XLogP: 6.23
• TPSA: 77.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-3-(5-fluoro-2-pyridinyl)-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]butan-1-one (CID 42632767) is (3S)-3-(5-fluoro-2-pyridinyl)-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-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-fluoro-2-pyridinyl)-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]butan-1-one?

The canonical SMILES for (3S)-3-(5-fluoro-2-pyridinyl)-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-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(F)cn3)cc(C3=NO[C@H](c4ccccn4)C3)c2)nc1.

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

The InChIKey is HTFLKUVHGGBTEP-SLQAJWMNSA-N. The full InChI is InChI=1S/C29H25FN4O2/c1-18-6-8-25(32-16-18)20-12-21(27-15-29(36-34-27)26-5-3-4-10-31-26)14-22(13-20)28(35)11-19(2)24-9-7-23(30)17-33-24/h3-10,12-14,16-17,19,29H,11,15H2,1-2H3/t19-,29-/m0/s1.

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

(3S)-3-(5-fluoro-2-pyridinyl)-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]butan-1-one has a molecular weight of 480.54 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(5-fluoro-2-pyridinyl)-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]butan-1-one is sourced from PubChem (CID 42632767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).