N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide

C27H33F2N7O4 — CID 142753118

About N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide

N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide (PubChem CID 142753118) has the molecular formula C27H33F2N7O4 and a molecular weight of 557.60 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
• PubChem CID: 142753118
• Molecular Formula: C27H33F2N7O4
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.26
• IUPAC Name: N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
• SMILES: CC(C)Cc1nc(-c2cnc(N3CCC(CCCOc4cc(F)c(C(=O)NCC(N)=O)c(F)c4)CC3)nc2)no1
• InChI: InChI=1S/C27H33F2N7O4/c1-16(2)10-23-34-25(35-40-23)18-13-32-27(33-14-18)36-7-5-17(6-8-36)4-3-9-39-19-11-20(28)24(21(29)12-19)26(38)31-15-22(30)37/h11-14,16-17H,3-10,15H2,1-2H3,(H2,30,37)(H,31,38)
• InChIKey: KPGFHFGJIKSYEE-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 149.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide (CID 142753118) is N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide is CC(C)Cc1nc(-c2cnc(N3CCC(CCCOc4cc(F)c(C(=O)NCC(N)=O)c(F)c4)CC3)nc2)no1.

What is the InChIKey of N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

The InChIKey is KPGFHFGJIKSYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N7O4/c1-16(2)10-23-34-25(35-40-23)18-13-32-27(33-14-18)36-7-5-17(6-8-36)4-3-9-39-19-11-20(28)24(21(29)12-19)26(38)31-15-22(30)37/h11-14,16-17H,3-10,15H2,1-2H3,(H2,30,37)(H,31,38).

What are the key properties of N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide has a molecular weight of 557.60 g/mol, XLogP of 3.29, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide is sourced from PubChem (CID 142753118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).