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

C21H20F2N4O5 — CID 177311956

IUPACdimethyl 2-[3-cyano-6-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1nc(N2CCC(Oc3ccc(F)cc3F)CC2)cnc1C#N
InChIInChI=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
InChIKeyKVVHMJGUDKCTLY-UHFFFAOYSA-N
MW446.41 g/mol
LogP2.10
Rot. Bonds6

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 Namedimethyl 2-[3-cyano-6-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]propanedioate
PubChem CID177311956
Molecular FormulaC21H20F2N4O5
Molecular Weight446.41 g/mol
Exact Mass446.14
IUPAC Namedimethyl 2-[3-cyano-6-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1nc(N2CCC(Oc3ccc(F)cc3F)CC2)cnc1C#N
InChIInChI=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
InChIKeyKVVHMJGUDKCTLY-UHFFFAOYSA-N
XLogP2.10
TPSA114.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).