2-[6-[5-[2-(2,6-difluorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone

C30H23F5N4O3 — CID 58431749

About 2-[6-[5-[2-(2,6-difluorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone

2-[6-[5-[2-(2,6-difluorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone (PubChem CID 58431749) has the molecular formula C30H23F5N4O3 and a molecular weight of 582.53 g/mol. Its IUPAC name is 2-[6-[5-[2-(2,6-difluorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-[6-[5-[2-(2,6-difluorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
• PubChem CID: 58431749
• Molecular Formula: C30H23F5N4O3
• Molecular Weight: 582.53 g/mol
• Exact Mass: 582.17
• IUPAC Name: 2-[6-[5-[2-(2,6-difluorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
• SMILES: O=C(Cc1ccc(N2CC3CC2CN3C(=O)Cc2c(F)cccc2F)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F
• InChI: InChI=1S/C30H23F5N4O3/c31-22-7-4-8-23(32)21(22)13-26(41)39-16-19-12-20(39)15-38(19)25-10-9-17(14-36-25)11-24(40)27-28(30(33,34)35)42-29(37-27)18-5-2-1-3-6-18/h1-10,14,19-20H,11-13,15-16H2
• InChIKey: DBTFNQVHYOXIAQ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 79.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.53
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-[2-(2,6-difluorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?

The IUPAC name of 2-[6-[5-[2-(2,6-difluorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone (CID 58431749) is 2-[6-[5-[2-(2,6-difluorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone.

What is the SMILES notation for 2-[6-[5-[2-(2,6-difluorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?

The canonical SMILES for 2-[6-[5-[2-(2,6-difluorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone is O=C(Cc1ccc(N2CC3CC2CN3C(=O)Cc2c(F)cccc2F)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F.

What is the InChIKey of 2-[6-[5-[2-(2,6-difluorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?

The InChIKey is DBTFNQVHYOXIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F5N4O3/c31-22-7-4-8-23(32)21(22)13-26(41)39-16-19-12-20(39)15-38(19)25-10-9-17(14-36-25)11-24(40)27-28(30(33,34)35)42-29(37-27)18-5-2-1-3-6-18/h1-10,14,19-20H,11-13,15-16H2.

What are the key properties of 2-[6-[5-[2-(2,6-difluorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?

2-[6-[5-[2-(2,6-difluorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone has a molecular weight of 582.53 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-[2-(2,6-difluorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 58431749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).