1-[4-amino-1-[5-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-ylidene]-5,5-difluoropiperidin-1-ium-2-one

C25H35F2N8O3+ — CID 123566982

About 1-[4-amino-1-[5-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-ylidene]-5,5-difluoropiperidin-1-ium-2-one

1-[4-amino-1-[5-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-ylidene]-5,5-difluoropiperidin-1-ium-2-one (PubChem CID 123566982) has the molecular formula C25H35F2N8O3+ and a molecular weight of 533.60 g/mol. Its IUPAC name is 1-[4-amino-1-[5-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-ylidene]-5,5-difluoropiperidin-1-ium-2-one.

Molecular Properties

• Compound Name: 1-[4-amino-1-[5-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-ylidene]-5,5-difluoropiperidin-1-ium-2-one
• PubChem CID: 123566982
• Molecular Formula: C25H35F2N8O3+
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.28
• IUPAC Name: 1-[4-amino-1-[5-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-ylidene]-5,5-difluoropiperidin-1-ium-2-one
• SMILES: CC(C)c1noc(N2CCC(C(C)Oc3cnc(N4C/C(=[N+]5\CC(F)(F)CCC5=O)C(N)C4)nc3)CC2)n1
• InChI: InChI=1S/C25H35F2N8O3/c1-15(2)22-31-24(38-32-22)33-8-5-17(6-9-33)16(3)37-18-10-29-23(30-11-18)34-12-19(28)20(13-34)35-14-25(26,27)7-4-21(35)36/h10-11,15-17,19H,4-9,12-14,28H2,1-3H3/q+1/b35-20-
• InChIKey: BAPLSUSKNDHGCG-OJYCWLPVSA-N
• XLogP: 2.22
• TPSA: 126.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-1-[5-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-ylidene]-5,5-difluoropiperidin-1-ium-2-one?

The IUPAC name of 1-[4-amino-1-[5-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-ylidene]-5,5-difluoropiperidin-1-ium-2-one (CID 123566982) is 1-[4-amino-1-[5-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-ylidene]-5,5-difluoropiperidin-1-ium-2-one.

What is the SMILES notation for 1-[4-amino-1-[5-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-ylidene]-5,5-difluoropiperidin-1-ium-2-one?

The canonical SMILES for 1-[4-amino-1-[5-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-ylidene]-5,5-difluoropiperidin-1-ium-2-one is CC(C)c1noc(N2CCC(C(C)Oc3cnc(N4C/C(=[N+]5\CC(F)(F)CCC5=O)C(N)C4)nc3)CC2)n1.

What is the InChIKey of 1-[4-amino-1-[5-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-ylidene]-5,5-difluoropiperidin-1-ium-2-one?

The InChIKey is BAPLSUSKNDHGCG-OJYCWLPVSA-N. The full InChI is InChI=1S/C25H35F2N8O3/c1-15(2)22-31-24(38-32-22)33-8-5-17(6-9-33)16(3)37-18-10-29-23(30-11-18)34-12-19(28)20(13-34)35-14-25(26,27)7-4-21(35)36/h10-11,15-17,19H,4-9,12-14,28H2,1-3H3/q+1/b35-20-.

What are the key properties of 1-[4-amino-1-[5-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-ylidene]-5,5-difluoropiperidin-1-ium-2-one?

1-[4-amino-1-[5-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-ylidene]-5,5-difluoropiperidin-1-ium-2-one has a molecular weight of 533.60 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-1-[5-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-ylidene]-5,5-difluoropiperidin-1-ium-2-one is sourced from PubChem (CID 123566982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).