methyl (E)-3-[5-[2-[bis[(4-fluorophenyl)methyl]amino]ethylamino]pyrazin-2-yl]prop-2-enoate

C24H24F2N4O2 — CID 59242352

IUPACmethyl (E)-3-[5-[2-[bis[(4-fluorophenyl)methyl]amino]ethylamino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(NCCN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)cn1
InChIInChI=1S/C24H24F2N4O2/c1-32-24(31)11-10-22-14-29-23(15-28-22)27-12-13-30(16-18-2-6-20(25)7-3-18)17-19-4-8-21(26)9-5-19/h2-11,14-15H,12-13,16-17H2,1H3,(H,27,29)/b11-10+
InChIKeyHBXJBISKOVBIPS-ZHACJKMWSA-N
MW438.48 g/mol
LogP4.06
Rot. Bonds10

About methyl (E)-3-[5-[2-[bis[(4-fluorophenyl)methyl]amino]ethylamino]pyrazin-2-yl]prop-2-enoate

methyl (E)-3-[5-[2-[bis[(4-fluorophenyl)methyl]amino]ethylamino]pyrazin-2-yl]prop-2-enoate (PubChem CID 59242352) has the molecular formula C24H24F2N4O2 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl (E)-3-[5-[2-[bis[(4-fluorophenyl)methyl]amino]ethylamino]pyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-[2-[bis[(4-fluorophenyl)methyl]amino]ethylamino]pyrazin-2-yl]prop-2-enoate
PubChem CID59242352
Molecular FormulaC24H24F2N4O2
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Namemethyl (E)-3-[5-[2-[bis[(4-fluorophenyl)methyl]amino]ethylamino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(NCCN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)cn1
InChIInChI=1S/C24H24F2N4O2/c1-32-24(31)11-10-22-14-29-23(15-28-22)27-12-13-30(16-18-2-6-20(25)7-3-18)17-19-4-8-21(26)9-5-19/h2-11,14-15H,12-13,16-17H2,1H3,(H,27,29)/b11-10+
InChIKeyHBXJBISKOVBIPS-ZHACJKMWSA-N
XLogP4.06
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-[2-[bis[(4-fluorophenyl)methyl]amino]ethylamino]pyrazin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-[2-[bis[(4-fluorophenyl)methyl]amino]ethylamino]pyrazin-2-yl]prop-2-enoate (CID 59242352) is methyl (E)-3-[5-[2-[bis[(4-fluorophenyl)methyl]amino]ethylamino]pyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-[2-[bis[(4-fluorophenyl)methyl]amino]ethylamino]pyrazin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-[2-[bis[(4-fluorophenyl)methyl]amino]ethylamino]pyrazin-2-yl]prop-2-enoate is COC(=O)/C=C/c1cnc(NCCN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)cn1.
What is the InChIKey of methyl (E)-3-[5-[2-[bis[(4-fluorophenyl)methyl]amino]ethylamino]pyrazin-2-yl]prop-2-enoate?
The InChIKey is HBXJBISKOVBIPS-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H24F2N4O2/c1-32-24(31)11-10-22-14-29-23(15-28-22)27-12-13-30(16-18-2-6-20(25)7-3-18)17-19-4-8-21(26)9-5-19/h2-11,14-15H,12-13,16-17H2,1H3,(H,27,29)/b11-10+.
What are the key properties of methyl (E)-3-[5-[2-[bis[(4-fluorophenyl)methyl]amino]ethylamino]pyrazin-2-yl]prop-2-enoate?
methyl (E)-3-[5-[2-[bis[(4-fluorophenyl)methyl]amino]ethylamino]pyrazin-2-yl]prop-2-enoate has a molecular weight of 438.48 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-[2-[bis[(4-fluorophenyl)methyl]amino]ethylamino]pyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 59242352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).