1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(oxan-4-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one

C30H33F2N3O4 — CID 167533312

About 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(oxan-4-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one

1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(oxan-4-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one (PubChem CID 167533312) has the molecular formula C30H33F2N3O4 and a molecular weight of 537.61 g/mol. Its IUPAC name is 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(oxan-4-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one.

Molecular Properties

• Compound Name: 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(oxan-4-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one
• PubChem CID: 167533312
• Molecular Formula: C30H33F2N3O4
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.24
• IUPAC Name: 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(oxan-4-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one
• SMILES: CC(C)(CC(=O)CC1(CC(=O)c2cc(-c3ccc(F)cc3F)on2)CN(C2CCOCC2)C1)c1ccccn1
• InChI: InChI=1S/C30H33F2N3O4/c1-29(2,28-5-3-4-10-33-28)15-22(36)16-30(18-35(19-30)21-8-11-38-12-9-21)17-26(37)25-14-27(39-34-25)23-7-6-20(31)13-24(23)32/h3-7,10,13-14,21H,8-9,11-12,15-19H2,1-2H3
• InChIKey: AGIWFYJIGLVQSM-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(oxan-4-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one?

The IUPAC name of 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(oxan-4-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one (CID 167533312) is 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(oxan-4-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one.

What is the SMILES notation for 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(oxan-4-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one?

The canonical SMILES for 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(oxan-4-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one is CC(C)(CC(=O)CC1(CC(=O)c2cc(-c3ccc(F)cc3F)on2)CN(C2CCOCC2)C1)c1ccccn1.

What is the InChIKey of 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(oxan-4-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one?

The InChIKey is AGIWFYJIGLVQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N3O4/c1-29(2,28-5-3-4-10-33-28)15-22(36)16-30(18-35(19-30)21-8-11-38-12-9-21)17-26(37)25-14-27(39-34-25)23-7-6-20(31)13-24(23)32/h3-7,10,13-14,21H,8-9,11-12,15-19H2,1-2H3.

What are the key properties of 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(oxan-4-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one?

1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(oxan-4-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one has a molecular weight of 537.61 g/mol, XLogP of 5.40, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(oxan-4-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one is sourced from PubChem (CID 167533312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).