3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-2-one

C28H24F3N7O4 — CID 155348297

About 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-2-one

3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-2-one (PubChem CID 155348297) has the molecular formula C28H24F3N7O4 and a molecular weight of 579.54 g/mol. Its IUPAC name is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-2-one
• PubChem CID: 155348297
• Molecular Formula: C28H24F3N7O4
• Molecular Weight: 579.54 g/mol
• Exact Mass: 579.18
• IUPAC Name: 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-2-one
• SMILES: O=c1oc2cc(-c3ccc(N4CCN(C5COC5)CC4)nc3)c(F)cc2n1Cc1ccc(-c2nnc(C(F)F)o2)cn1
• InChI: InChI=1S/C28H24F3N7O4/c29-21-10-22-23(9-20(21)16-2-4-24(33-11-16)37-7-5-36(6-8-37)19-14-40-15-19)41-28(39)38(22)13-18-3-1-17(12-32-18)26-34-35-27(42-26)25(30)31/h1-4,9-12,19,25H,5-8,13-15H2
• InChIKey: VGEDEDDTQLMICF-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 115.55 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.54
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-2-one?

The IUPAC name of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-2-one (CID 155348297) is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-2-one is O=c1oc2cc(-c3ccc(N4CCN(C5COC5)CC4)nc3)c(F)cc2n1Cc1ccc(-c2nnc(C(F)F)o2)cn1.

What is the InChIKey of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-2-one?

The InChIKey is VGEDEDDTQLMICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O4/c29-21-10-22-23(9-20(21)16-2-4-24(33-11-16)37-7-5-36(6-8-37)19-14-40-15-19)41-28(39)38(22)13-18-3-1-17(12-32-18)26-34-35-27(42-26)25(30)31/h1-4,9-12,19,25H,5-8,13-15H2.

What are the key properties of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-2-one?

3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-2-one has a molecular weight of 579.54 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 155348297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).