1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

C25H30F3N7O3 — CID 123429860

About 1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (PubChem CID 123429860) has the molecular formula C25H30F3N7O3 and a molecular weight of 533.56 g/mol. Its IUPAC name is 1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine.

Molecular Properties

• Compound Name: 1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
• PubChem CID: 123429860
• Molecular Formula: C25H30F3N7O3
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.24
• IUPAC Name: 1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
• SMILES: CCc1noc(N2CCC(COc3cnc(N4CC(N)C(c5cc(F)c(F)cc5F)C4)nc3)(OC)CC2)n1
• InChI: InChI=1S/C25H30F3N7O3/c1-3-22-32-24(38-33-22)34-6-4-25(36-2,5-7-34)14-37-15-10-30-23(31-11-15)35-12-17(21(29)13-35)16-8-19(27)20(28)9-18(16)26/h8-11,17,21H,3-7,12-14,29H2,1-2H3
• InChIKey: LEWLZCIBZDJIQN-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 115.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?

The IUPAC name of 1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (CID 123429860) is 1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine.

What is the SMILES notation for 1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?

The canonical SMILES for 1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is CCc1noc(N2CCC(COc3cnc(N4CC(N)C(c5cc(F)c(F)cc5F)C4)nc3)(OC)CC2)n1.

What is the InChIKey of 1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?

The InChIKey is LEWLZCIBZDJIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O3/c1-3-22-32-24(38-33-22)34-6-4-25(36-2,5-7-34)14-37-15-10-30-23(31-11-15)35-12-17(21(29)13-35)16-8-19(27)20(28)9-18(16)26/h8-11,17,21H,3-7,12-14,29H2,1-2H3.

What are the key properties of 1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?

1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine has a molecular weight of 533.56 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-4-yl]methoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 123429860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).