(E)-[(2E)-3-[1-[1-[[5-(2,4-difluorophenoxy)pyrazin-2-yl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]-methoxyazanium

C24H26F4N5O3+ — CID 163237748

About (E)-[(2E)-3-[1-[1-[[5-(2,4-difluorophenoxy)pyrazin-2-yl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]-methoxyazanium

(E)-[(2E)-3-[1-[1-[[5-(2,4-difluorophenoxy)pyrazin-2-yl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]-methoxyazanium (PubChem CID 163237748) has the molecular formula C24H26F4N5O3+ and a molecular weight of 508.50 g/mol. Its IUPAC name is (E)-[(2E)-3-[1-[1-[[5-(2,4-difluorophenoxy)pyrazin-2-yl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]-methoxyazanium.

Molecular Properties

• Compound Name: (E)-[(2E)-3-[1-[1-[[5-(2,4-difluorophenoxy)pyrazin-2-yl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]-methoxyazanium
• PubChem CID: 163237748
• Molecular Formula: C24H26F4N5O3+
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.20
• IUPAC Name: (E)-[(2E)-3-[1-[1-[[5-(2,4-difluorophenoxy)pyrazin-2-yl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]-methoxyazanium
• SMILES: C=C/C(=C\C=[NH+]\OC)C1CN(C(C)C(=O)Nc2cnc(Oc3ccc(F)cc3F)cn2)CCC1(F)F
• InChI: InChI=1S/C24H25F4N5O3/c1-4-16(7-9-31-35-3)18-14-33(10-8-24(18,27)28)15(2)23(34)32-21-12-30-22(13-29-21)36-20-6-5-17(25)11-19(20)26/h4-7,9,11-13,15,18H,1,8,10,14H2,2-3H3,(H,29,32,34)/p+1/b16-7+,31-9+
• InChIKey: XIQUKHPGGWLUOK-KSXKUZBGSA-O
• XLogP: 2.66
• TPSA: 90.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-[(2E)-3-[1-[1-[[5-(2,4-difluorophenoxy)pyrazin-2-yl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]-methoxyazanium?

The IUPAC name of (E)-[(2E)-3-[1-[1-[[5-(2,4-difluorophenoxy)pyrazin-2-yl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]-methoxyazanium (CID 163237748) is (E)-[(2E)-3-[1-[1-[[5-(2,4-difluorophenoxy)pyrazin-2-yl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]-methoxyazanium.

What is the SMILES notation for (E)-[(2E)-3-[1-[1-[[5-(2,4-difluorophenoxy)pyrazin-2-yl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]-methoxyazanium?

The canonical SMILES for (E)-[(2E)-3-[1-[1-[[5-(2,4-difluorophenoxy)pyrazin-2-yl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]-methoxyazanium is C=C/C(=C\C=[NH+]\OC)C1CN(C(C)C(=O)Nc2cnc(Oc3ccc(F)cc3F)cn2)CCC1(F)F.

What is the InChIKey of (E)-[(2E)-3-[1-[1-[[5-(2,4-difluorophenoxy)pyrazin-2-yl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]-methoxyazanium?

The InChIKey is XIQUKHPGGWLUOK-KSXKUZBGSA-O. The full InChI is InChI=1S/C24H25F4N5O3/c1-4-16(7-9-31-35-3)18-14-33(10-8-24(18,27)28)15(2)23(34)32-21-12-30-22(13-29-21)36-20-6-5-17(25)11-19(20)26/h4-7,9,11-13,15,18H,1,8,10,14H2,2-3H3,(H,29,32,34)/p+1/b16-7+,31-9+.

What are the key properties of (E)-[(2E)-3-[1-[1-[[5-(2,4-difluorophenoxy)pyrazin-2-yl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]-methoxyazanium?

(E)-[(2E)-3-[1-[1-[[5-(2,4-difluorophenoxy)pyrazin-2-yl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]-methoxyazanium has a molecular weight of 508.50 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[(2E)-3-[1-[1-[[5-(2,4-difluorophenoxy)pyrazin-2-yl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]-methoxyazanium is sourced from PubChem (CID 163237748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).