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

C28H36FN7O4 — CID 142753311

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

N-(3-amino-3-oxopropyl)-2-fluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide (PubChem CID 142753311) has the molecular formula C28H36FN7O4 and a molecular weight of 553.64 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-2-fluoro-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-(3-amino-3-oxopropyl)-2-fluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
• PubChem CID: 142753311
• Molecular Formula: C28H36FN7O4
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.28
• IUPAC Name: N-(3-amino-3-oxopropyl)-2-fluoro-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(CCCOc4ccc(C(=O)NCCC(N)=O)c(F)c4)CC3)nc2)no1
• InChI: InChI=1S/C28H36FN7O4/c1-18(2)14-25-34-26(35-40-25)20-16-32-28(33-17-20)36-11-8-19(9-12-36)4-3-13-39-21-5-6-22(23(29)15-21)27(38)31-10-7-24(30)37/h5-6,15-19H,3-4,7-14H2,1-2H3,(H2,30,37)(H,31,38)
• InChIKey: AQMHISQGOLXHGS-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 149.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	3.55
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-(3-amino-3-oxopropyl)-2-fluoro-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-(3-amino-3-oxopropyl)-2-fluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide (CID 142753311) is N-(3-amino-3-oxopropyl)-2-fluoro-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-(3-amino-3-oxopropyl)-2-fluoro-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-(3-amino-3-oxopropyl)-2-fluoro-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(CCCOc4ccc(C(=O)NCCC(N)=O)c(F)c4)CC3)nc2)no1.

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

The InChIKey is AQMHISQGOLXHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN7O4/c1-18(2)14-25-34-26(35-40-25)20-16-32-28(33-17-20)36-11-8-19(9-12-36)4-3-13-39-21-5-6-22(23(29)15-21)27(38)31-10-7-24(30)37/h5-6,15-19H,3-4,7-14H2,1-2H3,(H2,30,37)(H,31,38).

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

N-(3-amino-3-oxopropyl)-2-fluoro-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 553.64 g/mol, XLogP of 3.55, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-3-oxopropyl)-2-fluoro-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 142753311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).