dimethyl 2-[3-cyano-6-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]propanedioate

C21H20F2N4O5 — CID 177311956

About dimethyl 2-[3-cyano-6-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]propanedioate

dimethyl 2-[3-cyano-6-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]propanedioate (PubChem CID 177311956) has the molecular formula C21H20F2N4O5 and a molecular weight of 446.41 g/mol. Its IUPAC name is dimethyl 2-[3-cyano-6-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[3-cyano-6-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]propanedioate
• PubChem CID: 177311956
• Molecular Formula: C21H20F2N4O5
• Molecular Weight: 446.41 g/mol
• Exact Mass: 446.14
• IUPAC Name: dimethyl 2-[3-cyano-6-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]propanedioate
• SMILES: COC(=O)C(C(=O)OC)c1nc(N2CCC(Oc3ccc(F)cc3F)CC2)cnc1C#N
• InChI: InChI=1S/C21H20F2N4O5/c1-30-20(28)18(21(29)31-2)19-15(10-24)25-11-17(26-19)27-7-5-13(6-8-27)32-16-4-3-12(22)9-14(16)23/h3-4,9,11,13,18H,5-8H2,1-2H3
• InChIKey: KVVHMJGUDKCTLY-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 114.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.41
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-cyano-6-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]propanedioate?

The IUPAC name of dimethyl 2-[3-cyano-6-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]propanedioate (CID 177311956) is dimethyl 2-[3-cyano-6-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]propanedioate.

What is the SMILES notation for dimethyl 2-[3-cyano-6-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]propanedioate?

The canonical SMILES for dimethyl 2-[3-cyano-6-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]propanedioate is COC(=O)C(C(=O)OC)c1nc(N2CCC(Oc3ccc(F)cc3F)CC2)cnc1C#N.

What is the InChIKey of dimethyl 2-[3-cyano-6-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]propanedioate?

The InChIKey is KVVHMJGUDKCTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O5/c1-30-20(28)18(21(29)31-2)19-15(10-24)25-11-17(26-19)27-7-5-13(6-8-27)32-16-4-3-12(22)9-14(16)23/h3-4,9,11,13,18H,5-8H2,1-2H3.

What are the key properties of dimethyl 2-[3-cyano-6-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]propanedioate?

dimethyl 2-[3-cyano-6-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]propanedioate has a molecular weight of 446.41 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[3-cyano-6-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]propanedioate is sourced from PubChem (CID 177311956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).