1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone

C28H34FN5O3 — CID 157026243

About 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone

1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 157026243) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
• PubChem CID: 157026243
• Molecular Formula: C28H34FN5O3
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.26
• IUPAC Name: 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(c2nc(-c3cncc([C@@](O)(c4ccc(C(C)C)cc4)C4(F)CN(C)C4)c3)no2)CC1
• InChI: InChI=1S/C28H34FN5O3/c1-18(2)20-5-7-23(8-6-20)28(36,27(29)16-33(4)17-27)24-13-22(14-30-15-24)25-31-26(37-32-25)21-9-11-34(12-10-21)19(3)35/h5-8,13-15,18,21,36H,9-12,16-17H2,1-4H3/t28-/m0/s1
• InChIKey: VSZPFROZWPHPIK-NDEPHWFRSA-N
• XLogP: 3.87
• TPSA: 95.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone (CID 157026243) is 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nc(-c3cncc([C@@](O)(c4ccc(C(C)C)cc4)C4(F)CN(C)C4)c3)no2)CC1.

What is the InChIKey of 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?

The InChIKey is VSZPFROZWPHPIK-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-18(2)20-5-7-23(8-6-20)28(36,27(29)16-33(4)17-27)24-13-22(14-30-15-24)25-31-26(37-32-25)21-9-11-34(12-10-21)19(3)35/h5-8,13-15,18,21,36H,9-12,16-17H2,1-4H3/t28-/m0/s1.

What are the key properties of 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?

1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 507.61 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[5-[(S)-(3-fluoro-1-methylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 157026243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).