(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

C24H23ClFN5O2 — CID 53353538

About (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

(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 (PubChem CID 53353538) has the molecular formula C24H23ClFN5O2 and a molecular weight of 475.98 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 53353538
• Molecular Formula: C24H23ClFN5O2
• Molecular Weight: 475.98 g/mol
• Exact Mass: 475.20
• IUPAC Name: (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
• SMILES: [2H]c1nc2c([2H])c(OCC)c(NC(=O)/C=C/C([2H])([2H])N(C)C)c([2H])c2c(Nc2c([2H])c([2H])c(F)c(Cl)c2[2H])c1C#N
• InChI: 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+/i7D,8D,9D2,10D,11D,12D,14D
• InChIKey: WVUNYSQLFKLYNI-BABRIAAFSA-N
• XLogP: 5.10
• TPSA: 90.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.98
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [2H]c1nc2c([2H])c(OCC)c(NC(=O)/C=C/C([2H])([2H])N(C)C)c([2H])c2c(Nc2c([2H])c([2H])c(F)c(Cl)c2[2H])c1C#N.

What is the InChIKey of (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?

The InChIKey is WVUNYSQLFKLYNI-BABRIAAFSA-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+/i7D,8D,9D2,10D,11D,12D,14D.

What are the key properties of (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?

(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 has a molecular weight of 475.98 g/mol, XLogP of 5.10, 8 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-2,5,8-trideuterio-7-ethoxyquinolin-6-yl]-4,4-dideuterio-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 53353538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).