N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(5-methyl-1,3-thiazol-3-ium-3-yl)but-2-enamide bromide

C25H20BrClFN5O2S — CID 67203295

About N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(5-methyl-1,3-thiazol-3-ium-3-yl)but-2-enamide bromide

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(5-methyl-1,3-thiazol-3-ium-3-yl)but-2-enamide bromide (PubChem CID 67203295) has the molecular formula C25H20BrClFN5O2S and a molecular weight of 588.89 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(5-methyl-1,3-thiazol-3-ium-3-yl)but-2-enamide bromide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(5-methyl-1,3-thiazol-3-ium-3-yl)but-2-enamide bromide
• PubChem CID: 67203295
• Molecular Formula: C25H20BrClFN5O2S
• Molecular Weight: 588.89 g/mol
• Exact Mass: 587.02
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(5-methyl-1,3-thiazol-3-ium-3-yl)but-2-enamide bromide
• SMILES: COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CC[n+]1csc(C)c1.[Br-]
• InChI: InChI=1S/C25H19ClFN5O2S.BrH/c1-15-13-32(14-35-15)7-3-4-24(33)31-22-9-18-21(10-23(22)34-2)29-12-16(11-28)25(18)30-17-5-6-20(27)19(26)8-17;/h3-6,8-10,12-14H,7H2,1-2H3,(H-,29,30,31,33);1H
• InChIKey: KERROTQWCXDBST-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 90.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.89
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(5-methyl-1,3-thiazol-3-ium-3-yl)but-2-enamide bromide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(5-methyl-1,3-thiazol-3-ium-3-yl)but-2-enamide bromide (CID 67203295) is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(5-methyl-1,3-thiazol-3-ium-3-yl)but-2-enamide bromide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(5-methyl-1,3-thiazol-3-ium-3-yl)but-2-enamide bromide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(5-methyl-1,3-thiazol-3-ium-3-yl)but-2-enamide bromide is COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CC[n+]1csc(C)c1.[Br-].

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(5-methyl-1,3-thiazol-3-ium-3-yl)but-2-enamide bromide?

The InChIKey is KERROTQWCXDBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O2S.BrH/c1-15-13-32(14-35-15)7-3-4-24(33)31-22-9-18-21(10-23(22)34-2)29-12-16(11-28)25(18)30-17-5-6-20(27)19(26)8-17;/h3-6,8-10,12-14H,7H2,1-2H3,(H-,29,30,31,33);1H.

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(5-methyl-1,3-thiazol-3-ium-3-yl)but-2-enamide bromide?

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(5-methyl-1,3-thiazol-3-ium-3-yl)but-2-enamide bromide has a molecular weight of 588.89 g/mol, XLogP of 2.51, 7 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)-3-cyano-7-methoxyquinolin-6-yl]-4-(5-methyl-1,3-thiazol-3-ium-3-yl)but-2-enamide bromide is sourced from PubChem (CID 67203295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).