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

C26H27FN4O2 — CID 58385053

IUPAC2,5,8-trideuterio-7-ethoxy-6-[(E)-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile
SMILES[2H]c1nc2c([2H])c(OCC)c(CC(=O)/C=C/CN(C)C([2H])([2H])[2H])c([2H])c2c(Nc2c([2H])c([2H])c(F)c(C)c2[2H])c1C#N
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+/i3D3,8D,9D,11D,13D,14D,16D
InChIKeyJAZRKVDDBCWOAY-QROAOVQESA-N
MW455.58 g/mol
LogP4.93
Rot. Bonds10

About 2,5,8-trideuterio-7-ethoxy-6-[(E)-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-ethoxy-6-[(E)-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile (PubChem CID 58385053) has the molecular formula C26H27FN4O2 and a molecular weight of 455.58 g/mol. Its IUPAC name is 2,5,8-trideuterio-7-ethoxy-6-[(E)-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-ethoxy-6-[(E)-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile
PubChem CID58385053
Molecular FormulaC26H27FN4O2
Molecular Weight455.58 g/mol
Exact Mass455.27
IUPAC Name2,5,8-trideuterio-7-ethoxy-6-[(E)-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile
SMILES[2H]c1nc2c([2H])c(OCC)c(CC(=O)/C=C/CN(C)C([2H])([2H])[2H])c([2H])c2c(Nc2c([2H])c([2H])c(F)c(C)c2[2H])c1C#N
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+/i3D3,8D,9D,11D,13D,14D,16D
InChIKeyJAZRKVDDBCWOAY-QROAOVQESA-N
XLogP4.93
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
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-ethoxy-6-[(E)-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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Related Compounds

2,5,8-trideuterio-4-(4-fluoro-3-methylanilino)-6-[(E)-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile
CID 58384930
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
4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3-deuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile
CID 58384926
4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-5,5-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-(1,1-dideuterioethoxy)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-5,5-dideuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile
CID 157492613
7-ethoxy-4-(4-fluoro-3-methylanilino)-6-[(E)-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]quinoline-3-carbonitrile
CID 58384893
4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile
CID 58385196
4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-7-(1,1-dideuterioethoxy)-6-[(E)-5,5-dideuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]quinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-5,5-dideuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-5,5-dideuterio-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-7-(1,1,2,2,2-pentadeuterioethoxy)quinoline-3-carbonitrile
CID 157492620
(E)-4-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-2,5,6-trideuterio-4-fluoroanilino)-3-cyano-2,5,8-trideuterio-7-ethoxyquinolin-6-yl]-3-deuteriobut-2-enamide
CID 53353151
(E)-N-[4-(3-chloro-2,5,6-trideuterio-4-fluoroanilino)-3-cyano-2,5,8-trideuterio-7-ethoxyquinolin-6-yl]-4,4-dideuterio-4-(dimethylamino)but-2-enamide
CID 53353538
6-[(E)-3-deuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile
CID 58384923
4-[3-chloro-2,5,6-trideuterio-4-[dideuterio-(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-5,5-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile
CID 58385129
4-[3-chloro-2,5,6-trideuterio-4-[(3,4,5-trideuterio-6-methyl-2-pyridinyl)methoxy]anilino]-2,5,8-trideuterio-6-[(E)-5,5-dideuterio-5-(dimethylamino)-2-oxopent-3-enyl]-7-(1,1-dideuterioethoxy)quinoline-3-carbonitrile
CID 58384988

Frequently Asked Questions

What is the IUPAC name of 2,5,8-trideuterio-7-ethoxy-6-[(E)-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-ethoxy-6-[(E)-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile (CID 58385053) is 2,5,8-trideuterio-7-ethoxy-6-[(E)-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-ethoxy-6-[(E)-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-ethoxy-6-[(E)-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile is [2H]c1nc2c([2H])c(OCC)c(CC(=O)/C=C/CN(C)C([2H])([2H])[2H])c([2H])c2c(Nc2c([2H])c([2H])c(F)c(C)c2[2H])c1C#N.
What is the InChIKey of 2,5,8-trideuterio-7-ethoxy-6-[(E)-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]-4-(2,3,6-trideuterio-4-fluoro-5-methylanilino)quinoline-3-carbonitrile?
The InChIKey is JAZRKVDDBCWOAY-QROAOVQESA-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+/i3D3,8D,9D,11D,13D,14D,16D.
What are the key properties of 2,5,8-trideuterio-7-ethoxy-6-[(E)-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-ethoxy-6-[(E)-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 455.58 g/mol, XLogP of 4.93, 10 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-ethoxy-6-[(E)-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 58385053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).