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

C23H21ClFN5O2 — CID 15603105

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CNC
InChIInChI=1S/C23H21ClFN5O2/c1-3-32-21-11-19-16(10-20(21)30-22(31)5-4-8-27-2)23(14(12-26)13-28-19)29-15-6-7-18(25)17(24)9-15/h4-7,9-11,13,27H,3,8H2,1-2H3,(H,28,29)(H,30,31)/b5-4+
InChIKeyWOFSPKZUAHWIEK-SNAWJCMRSA-N
MW453.91 g/mol
LogP4.76
Rot. Bonds8

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

(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide (PubChem CID 15603105) has the molecular formula C23H21ClFN5O2 and a molecular weight of 453.91 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide
PubChem CID15603105
Molecular FormulaC23H21ClFN5O2
Molecular Weight453.91 g/mol
Exact Mass453.14
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CNC
InChIInChI=1S/C23H21ClFN5O2/c1-3-32-21-11-19-16(10-20(21)30-22(31)5-4-8-27-2)23(14(12-26)13-28-19)29-15-6-7-18(25)17(24)9-15/h4-7,9-11,13,27H,3,8H2,1-2H3,(H,28,29)(H,30,31)/b5-4+
InChIKeyWOFSPKZUAHWIEK-SNAWJCMRSA-N
XLogP4.76
TPSA99.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide (CID 15603105) is (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CNC.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide?
The InChIKey is WOFSPKZUAHWIEK-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H21ClFN5O2/c1-3-32-21-11-19-16(10-20(21)30-22(31)5-4-8-27-2)23(14(12-26)13-28-19)29-15-6-7-18(25)17(24)9-15/h4-7,9-11,13,27H,3,8H2,1-2H3,(H,28,29)(H,30,31)/b5-4+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(methylamino)but-2-enamide has a molecular weight of 453.91 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-(methylamino)but-2-enamide is sourced from PubChem (CID 15603105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).