(E)-N-[4-(3-chloro-2,5,6-trideuterio-4-fluoroanilino)-3-cyano-7-(1,1,2,2,2-pentadeuterioethoxy)quinolin-6-yl]-3,4,4-trideuterio-4-(dimethylamino)but-2-enamide

C24H23ClFN5O2 — CID 53354434

IUPAC(E)-N-[4-(3-chloro-2,5,6-trideuterio-4-fluoroanilino)-3-cyano-7-(1,1,2,2,2-pentadeuterioethoxy)quinolin-6-yl]-3,4,4-trideuterio-4-(dimethylamino)but-2-enamide
SMILES[2H]/C(=C\C(=O)Nc1cc2c(Nc3c([2H])c([2H])c(F)c(Cl)c3[2H])c(C#N)cnc2cc1OC([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])N(C)C
InChIInChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+/i1D3,4D2,5D,7D,8D,9D2,10D
InChIKeyWVUNYSQLFKLYNI-JYGPBZGQSA-N
MW479.00 g/mol
LogP5.10
Rot. Bonds9

About (E)-N-[4-(3-chloro-2,5,6-trideuterio-4-fluoroanilino)-3-cyano-7-(1,1,2,2,2-pentadeuterioethoxy)quinolin-6-yl]-3,4,4-trideuterio-4-(dimethylamino)but-2-enamide

(E)-N-[4-(3-chloro-2,5,6-trideuterio-4-fluoroanilino)-3-cyano-7-(1,1,2,2,2-pentadeuterioethoxy)quinolin-6-yl]-3,4,4-trideuterio-4-(dimethylamino)but-2-enamide (PubChem CID 53354434) has the molecular formula C24H23ClFN5O2 and a molecular weight of 479.00 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-2,5,6-trideuterio-4-fluoroanilino)-3-cyano-7-(1,1,2,2,2-pentadeuterioethoxy)quinolin-6-yl]-3,4,4-trideuterio-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-2,5,6-trideuterio-4-fluoroanilino)-3-cyano-7-(1,1,2,2,2-pentadeuterioethoxy)quinolin-6-yl]-3,4,4-trideuterio-4-(dimethylamino)but-2-enamide
PubChem CID53354434
Molecular FormulaC24H23ClFN5O2
Molecular Weight479.00 g/mol
Exact Mass478.22
IUPAC Name(E)-N-[4-(3-chloro-2,5,6-trideuterio-4-fluoroanilino)-3-cyano-7-(1,1,2,2,2-pentadeuterioethoxy)quinolin-6-yl]-3,4,4-trideuterio-4-(dimethylamino)but-2-enamide
SMILES[2H]/C(=C\C(=O)Nc1cc2c(Nc3c([2H])c([2H])c(F)c(Cl)c3[2H])c(C#N)cnc2cc1OC([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])N(C)C
InChIInChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+/i1D3,4D2,5D,7D,8D,9D2,10D
InChIKeyWVUNYSQLFKLYNI-JYGPBZGQSA-N
XLogP5.10
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.00
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[4-(3-chloro-2,5,6-trideuterio-4-fluoroanilino)-3-cyano-7-(1,1,2,2,2-pentadeuterioethoxy)quinolin-6-yl]-3,4,4-trideuterio-4-(dimethylamino)but-2-enamide with MolForge

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Related Compounds

(E)-4-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-2,5,6-trideuterio-4-fluoroanilino)-3-cyano-7-(1,1-dideuterioethoxy)quinolin-6-yl]-3-deuteriobut-2-enamide
CID 53354332
(E)-4-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-2,5,6-trideuterio-4-fluoroanilino)-3-cyano-2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)quinolin-6-yl]-2,3,4,4-tetradeuteriobut-2-enamide
CID 53354023
(E)-4-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-2,5,6-trideuterio-4-fluoroanilino)-3-cyano-2,5,8-trideuterio-7-(1,1,2,2,2-pentadeuterioethoxy)quinolin-6-yl]-2,4,4-trideuteriobut-2-enamide
CID 53354327
(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
(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-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 6445562
(E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 11294236
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
7-(1,1-dideuterioethoxy)-4-(4-fluoro-3-methylanilino)-6-[(E)-3,4,5,5-tetradeuterio-5-(dimethylamino)-2-oxopent-3-enyl]quinoline-3-carbonitrile
CID 58385231
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(dimethylamino)but-2-enamide
CID 141032657
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-[bis(trideuteriomethyl)amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2-methoxyethoxy)quinolin-6-yl]but-2-enamide
CID 90969944

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-2,5,6-trideuterio-4-fluoroanilino)-3-cyano-7-(1,1,2,2,2-pentadeuterioethoxy)quinolin-6-yl]-3,4,4-trideuterio-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-2,5,6-trideuterio-4-fluoroanilino)-3-cyano-7-(1,1,2,2,2-pentadeuterioethoxy)quinolin-6-yl]-3,4,4-trideuterio-4-(dimethylamino)but-2-enamide (CID 53354434) is (E)-N-[4-(3-chloro-2,5,6-trideuterio-4-fluoroanilino)-3-cyano-7-(1,1,2,2,2-pentadeuterioethoxy)quinolin-6-yl]-3,4,4-trideuterio-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-2,5,6-trideuterio-4-fluoroanilino)-3-cyano-7-(1,1,2,2,2-pentadeuterioethoxy)quinolin-6-yl]-3,4,4-trideuterio-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-2,5,6-trideuterio-4-fluoroanilino)-3-cyano-7-(1,1,2,2,2-pentadeuterioethoxy)quinolin-6-yl]-3,4,4-trideuterio-4-(dimethylamino)but-2-enamide is [2H]/C(=C\C(=O)Nc1cc2c(Nc3c([2H])c([2H])c(F)c(Cl)c3[2H])c(C#N)cnc2cc1OC([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])N(C)C.
What is the InChIKey of (E)-N-[4-(3-chloro-2,5,6-trideuterio-4-fluoroanilino)-3-cyano-7-(1,1,2,2,2-pentadeuterioethoxy)quinolin-6-yl]-3,4,4-trideuterio-4-(dimethylamino)but-2-enamide?
The InChIKey is WVUNYSQLFKLYNI-JYGPBZGQSA-N. The full InChI is InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+/i1D3,4D2,5D,7D,8D,9D2,10D.
What are the key properties of (E)-N-[4-(3-chloro-2,5,6-trideuterio-4-fluoroanilino)-3-cyano-7-(1,1,2,2,2-pentadeuterioethoxy)quinolin-6-yl]-3,4,4-trideuterio-4-(dimethylamino)but-2-enamide?
(E)-N-[4-(3-chloro-2,5,6-trideuterio-4-fluoroanilino)-3-cyano-7-(1,1,2,2,2-pentadeuterioethoxy)quinolin-6-yl]-3,4,4-trideuterio-4-(dimethylamino)but-2-enamide has a molecular weight of 479.00 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-2,5,6-trideuterio-4-fluoroanilino)-3-cyano-7-(1,1,2,2,2-pentadeuterioethoxy)quinolin-6-yl]-3,4,4-trideuterio-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 53354434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).