(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enamide;hydrochloride

C27H26Cl2F2N8O2 — CID 46937463

About (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enamide;hydrochloride

(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enamide;hydrochloride (PubChem CID 46937463) has the molecular formula C27H26Cl2F2N8O2 and a molecular weight of 603.46 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enamide;hydrochloride
• PubChem CID: 46937463
• Molecular Formula: C27H26Cl2F2N8O2
• Molecular Weight: 603.46 g/mol
• Exact Mass: 602.15
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enamide;hydrochloride
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CNCc1cn(CCF)nn1.Cl
• InChI: InChI=1S/C27H25ClF2N8O2.ClH/c1-2-40-25-12-23-20(27(17(13-31)14-33-23)34-18-5-6-22(30)21(28)10-18)11-24(25)35-26(39)4-3-8-32-15-19-16-38(9-7-29)37-36-19;/h3-6,10-12,14,16,32H,2,7-9,15H2,1H3,(H,33,34)(H,35,39);1H/b4-3+
• InChIKey: PSZJQBDEIQREEM-BJILWQEISA-N
• XLogP: 5.31
• TPSA: 129.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.46
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enamide;hydrochloride?

The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enamide;hydrochloride (CID 46937463) is (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enamide;hydrochloride.

What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enamide;hydrochloride?

The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enamide;hydrochloride is CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CNCc1cn(CCF)nn1.Cl.

What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enamide;hydrochloride?

The InChIKey is PSZJQBDEIQREEM-BJILWQEISA-N. The full InChI is InChI=1S/C27H25ClF2N8O2.ClH/c1-2-40-25-12-23-20(27(17(13-31)14-33-23)34-18-5-6-22(30)21(28)10-18)11-24(25)35-26(39)4-3-8-32-15-19-16-38(9-7-29)37-36-19;/h3-6,10-12,14,16,32H,2,7-9,15H2,1H3,(H,33,34)(H,35,39);1H/b4-3+;.

What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enamide;hydrochloride?

(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enamide;hydrochloride has a molecular weight of 603.46 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enamide;hydrochloride is sourced from PubChem (CID 46937463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).