N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-morpholin-4-ylacetamide

C24H30BrF2N5O3 — CID 171473836

About N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-morpholin-4-ylacetamide

N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-morpholin-4-ylacetamide (PubChem CID 171473836) has the molecular formula C24H30BrF2N5O3 and a molecular weight of 554.44 g/mol. Its IUPAC name is N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-morpholin-4-ylacetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-morpholin-4-ylacetamide
• PubChem CID: 171473836
• Molecular Formula: C24H30BrF2N5O3
• Molecular Weight: 554.44 g/mol
• Exact Mass: 553.15
• IUPAC Name: N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-morpholin-4-ylacetamide
• SMILES: CC(F)(F)c1nc(C23CCC(CN(C(=O)CN4CCOCC4)c4cc(Br)ccn4)(CC2)CC3)no1
• InChI: InChI=1S/C24H30BrF2N5O3/c1-22(26,27)21-29-20(30-35-21)24-6-3-23(4-7-24,5-8-24)16-32(18-14-17(25)2-9-28-18)19(33)15-31-10-12-34-13-11-31/h2,9,14H,3-8,10-13,15-16H2,1H3
• InChIKey: VOMQRZCQNFQYME-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 84.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.44
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-morpholin-4-ylacetamide?

The IUPAC name of N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-morpholin-4-ylacetamide (CID 171473836) is N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-morpholin-4-ylacetamide.

What is the SMILES notation for N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-morpholin-4-ylacetamide?

The canonical SMILES for N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-morpholin-4-ylacetamide is CC(F)(F)c1nc(C23CCC(CN(C(=O)CN4CCOCC4)c4cc(Br)ccn4)(CC2)CC3)no1.

What is the InChIKey of N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-morpholin-4-ylacetamide?

The InChIKey is VOMQRZCQNFQYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrF2N5O3/c1-22(26,27)21-29-20(30-35-21)24-6-3-23(4-7-24,5-8-24)16-32(18-14-17(25)2-9-28-18)19(33)15-31-10-12-34-13-11-31/h2,9,14H,3-8,10-13,15-16H2,1H3.

What are the key properties of N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-morpholin-4-ylacetamide?

N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-morpholin-4-ylacetamide has a molecular weight of 554.44 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 171473836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).