2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-3,4,5,5-tetradeuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile

C26H27FN4O2 — CID 58385058

IUPAC2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-3,4,5,5-tetradeuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile
SMILES[2H]/C(C(=O)Cc1c(OC([2H])([2H])C([2H])([2H])[2H])c([2H])c2nc([2H])c(C#N)c(Nc3c([2H])c([2H])c(F)c(C)c3[2H])c2c1[2H])=C(/[2H])C([2H])([2H])N(C)C([2H])([2H])[2H]
InChIInChI=1S/C26H27FN4O2/c1-5-33-25-14-24-22(13-18(25)12-21(32)7-6-10-31(3)4)26(19(15-28)16-29-24)30-20-8-9-23(27)17(2)11-20/h6-9,11,13-14,16H,5,10,12H2,1-4H3,(H,29,30)/b7-6+/i1D3,3D3,5D2,6D,7D,8D,9D,10D2,11D,13D,14D,16D
InChIKeyJAZRKVDDBCWOAY-GWMROQFNSA-N
MW464.64 g/mol
LogP4.93
Rot. Bonds11

About 2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-3,4,5,5-tetradeuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile

2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-3,4,5,5-tetradeuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile (PubChem CID 58385058) has the molecular formula C26H27FN4O2 and a molecular weight of 464.64 g/mol. Its IUPAC name is 2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-3,4,5,5-tetradeuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-3,4,5,5-tetradeuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile
PubChem CID58385058
Molecular FormulaC26H27FN4O2
Molecular Weight464.64 g/mol
Exact Mass464.32
IUPAC Name2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-3,4,5,5-tetradeuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile
SMILES[2H]/C(C(=O)Cc1c(OC([2H])([2H])C([2H])([2H])[2H])c([2H])c2nc([2H])c(C#N)c(Nc3c([2H])c([2H])c(F)c(C)c3[2H])c2c1[2H])=C(/[2H])C([2H])([2H])N(C)C([2H])([2H])[2H]
InChIInChI=1S/C26H27FN4O2/c1-5-33-25-14-24-22(13-18(25)12-21(32)7-6-10-31(3)4)26(19(15-28)16-29-24)30-20-8-9-23(27)17(2)11-20/h6-9,11,13-14,16H,5,10,12H2,1-4H3,(H,29,30)/b7-6+/i1D3,3D3,5D2,6D,7D,8D,9D,10D2,11D,13D,14D,16D
InChIKeyJAZRKVDDBCWOAY-GWMROQFNSA-N
XLogP4.93
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-3,4,5,5-tetradeuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-3,4,5,5-tetradeuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile?
The IUPAC name of 2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-3,4,5,5-tetradeuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile (CID 58385058) is 2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-3,4,5,5-tetradeuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-3,4,5,5-tetradeuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile?
The canonical SMILES for 2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-3,4,5,5-tetradeuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile is [2H]/C(C(=O)Cc1c(OC([2H])([2H])C([2H])([2H])[2H])c([2H])c2nc([2H])c(C#N)c(Nc3c([2H])c([2H])c(F)c(C)c3[2H])c2c1[2H])=C(/[2H])C([2H])([2H])N(C)C([2H])([2H])[2H].
What is the InChIKey of 2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-3,4,5,5-tetradeuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile?
The InChIKey is JAZRKVDDBCWOAY-GWMROQFNSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-5-33-25-14-24-22(13-18(25)12-21(32)7-6-10-31(3)4)26(19(15-28)16-29-24)30-20-8-9-23(27)17(2)11-20/h6-9,11,13-14,16H,5,10,12H2,1-4H3,(H,29,30)/b7-6+/i1D3,3D3,5D2,6D,7D,8D,9D,10D2,11D,13D,14D,16D.
What are the key properties of 2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-3,4,5,5-tetradeuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile?
2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-3,4,5,5-tetradeuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile has a molecular weight of 464.64 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)-6-[(E)-3,4,5,5-tetradeuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 58385058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).