[2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoyl] 2-[[3-[(3,5-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoate

C54H46F4N4O5 — CID 135368344

IUPAC[2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoyl] 2-[[3-[(3,5-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoate
SMILESCCc1ccc(CC(Cc2ncc(-c3ccccc3)nc2Cc2cc(F)cc(F)c2)C(=O)OC(=O)C(Cc2ccc(CC)o2)Cc2ncc(-c3ccccc3)nc2Cc2c(F)cccc2F)o1
InChIInChI=1S/C54H46F4N4O5/c1-3-40-18-20-42(65-40)25-36(27-47-49(24-33-22-38(55)29-39(56)23-33)61-51(31-59-47)34-12-7-5-8-13-34)53(63)67-54(64)37(26-43-21-19-41(4-2)66-43)28-48-50(30-44-45(57)16-11-17-46(44)58)62-52(32-60-48)35-14-9-6-10-15-35/h5-23,29,31-32,36-37H,3-4,24-28,30H2,1-2H3
InChIKeyOSKSSDGLEPHABE-UHFFFAOYSA-N
MW906.98 g/mol
LogP11.22
Rot. Bonds18

About [2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoyl] 2-[[3-[(3,5-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoate

[2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoyl] 2-[[3-[(3,5-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoate (PubChem CID 135368344) has the molecular formula C54H46F4N4O5 and a molecular weight of 906.98 g/mol. Its IUPAC name is [2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoyl] 2-[[3-[(3,5-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoate.

Molecular Properties

Compound Name[2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoyl] 2-[[3-[(3,5-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoate
PubChem CID135368344
Molecular FormulaC54H46F4N4O5
Molecular Weight906.98 g/mol
Exact Mass906.34
IUPAC Name[2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoyl] 2-[[3-[(3,5-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoate
SMILESCCc1ccc(CC(Cc2ncc(-c3ccccc3)nc2Cc2cc(F)cc(F)c2)C(=O)OC(=O)C(Cc2ccc(CC)o2)Cc2ncc(-c3ccccc3)nc2Cc2c(F)cccc2F)o1
InChIInChI=1S/C54H46F4N4O5/c1-3-40-18-20-42(65-40)25-36(27-47-49(24-33-22-38(55)29-39(56)23-33)61-51(31-59-47)34-12-7-5-8-13-34)53(63)67-54(64)37(26-43-21-19-41(4-2)66-43)28-48-50(30-44-45(57)16-11-17-46(44)58)62-52(32-60-48)35-14-9-6-10-15-35/h5-23,29,31-32,36-37H,3-4,24-28,30H2,1-2H3
InChIKeyOSKSSDGLEPHABE-UHFFFAOYSA-N
XLogP11.22
TPSA121.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.98
LogP ≤ 511.22
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 [2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoyl] 2-[[3-[(3,5-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoate?
The IUPAC name of [2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoyl] 2-[[3-[(3,5-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoate (CID 135368344) is [2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoyl] 2-[[3-[(3,5-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoate.
What is the SMILES notation for [2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoyl] 2-[[3-[(3,5-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoate?
The canonical SMILES for [2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoyl] 2-[[3-[(3,5-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoate is CCc1ccc(CC(Cc2ncc(-c3ccccc3)nc2Cc2cc(F)cc(F)c2)C(=O)OC(=O)C(Cc2ccc(CC)o2)Cc2ncc(-c3ccccc3)nc2Cc2c(F)cccc2F)o1.
What is the InChIKey of [2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoyl] 2-[[3-[(3,5-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoate?
The InChIKey is OSKSSDGLEPHABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46F4N4O5/c1-3-40-18-20-42(65-40)25-36(27-47-49(24-33-22-38(55)29-39(56)23-33)61-51(31-59-47)34-12-7-5-8-13-34)53(63)67-54(64)37(26-43-21-19-41(4-2)66-43)28-48-50(30-44-45(57)16-11-17-46(44)58)62-52(32-60-48)35-14-9-6-10-15-35/h5-23,29,31-32,36-37H,3-4,24-28,30H2,1-2H3.
What are the key properties of [2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoyl] 2-[[3-[(3,5-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoate?
[2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoyl] 2-[[3-[(3,5-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoate has a molecular weight of 906.98 g/mol, XLogP of 11.22, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[(2,6-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoyl] 2-[[3-[(3,5-difluorophenyl)methyl]-5-phenylpyrazin-2-yl]methyl]-3-(5-ethylfuran-2-yl)propanoate is sourced from PubChem (CID 135368344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).