N-[4-(3-chloro-4-fluoroanilino)-2-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C24H23ClFN5O2 — CID 68742221

About N-[4-(3-chloro-4-fluoroanilino)-2-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-2-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 68742221) has the molecular formula C24H23ClFN5O2 and a molecular weight of 467.93 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-2-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-2-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 68742221
• Molecular Formula: C24H23ClFN5O2
• Molecular Weight: 467.93 g/mol
• Exact Mass: 467.15
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-2-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: CCOc1cc2nc(C#N)cc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C
• InChI: InChI=1S/C24H23ClFN5O2/c1-4-33-23-13-21-17(12-22(23)30-24(32)6-5-9-31(2)3)20(11-16(14-27)29-21)28-15-7-8-19(26)18(25)10-15/h5-8,10-13H,4,9H2,1-3H3,(H,28,29)(H,30,32)
• InChIKey: PEOVUMDODYTJGR-UHFFFAOYSA-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	467.93
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 N-[4-(3-chloro-4-fluoroanilino)-2-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-2-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 68742221) is N-[4-(3-chloro-4-fluoroanilino)-2-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-2-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-2-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2nc(C#N)cc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-2-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is PEOVUMDODYTJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O2/c1-4-33-23-13-21-17(12-22(23)30-24(32)6-5-9-31(2)3)20(11-16(14-27)29-21)28-15-7-8-19(26)18(25)10-15/h5-8,10-13H,4,9H2,1-3H3,(H,28,29)(H,30,32).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-2-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-2-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 467.93 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 N-[4-(3-chloro-4-fluoroanilino)-2-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 68742221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).