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

C23H20ClF2N5O2 — CID 52946868

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2-fluoroethoxy)quinolin-6-yl]-4-(methylamino)but-2-enamide
SMILESCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCCF
InChIInChI=1S/C23H20ClF2N5O2/c1-28-7-2-3-22(32)31-20-10-16-19(11-21(20)33-8-6-25)29-13-14(12-27)23(16)30-15-4-5-18(26)17(24)9-15/h2-5,9-11,13,28H,6-8H2,1H3,(H,29,30)(H,31,32)/b3-2+
InChIKeyBKVGIHTVFOZUEA-NSCUHMNNSA-N
MW471.90 g/mol
LogP4.70
Rot. Bonds9

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

(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2-fluoroethoxy)quinolin-6-yl]-4-(methylamino)but-2-enamide (PubChem CID 52946868) has the molecular formula C23H20ClF2N5O2 and a molecular weight of 471.90 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2-fluoroethoxy)quinolin-6-yl]-4-(methylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2-fluoroethoxy)quinolin-6-yl]-4-(methylamino)but-2-enamide
PubChem CID52946868
Molecular FormulaC23H20ClF2N5O2
Molecular Weight471.90 g/mol
Exact Mass471.13
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2-fluoroethoxy)quinolin-6-yl]-4-(methylamino)but-2-enamide
SMILESCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCCF
InChIInChI=1S/C23H20ClF2N5O2/c1-28-7-2-3-22(32)31-20-10-16-19(11-21(20)33-8-6-25)29-13-14(12-27)23(16)30-15-4-5-18(26)17(24)9-15/h2-5,9-11,13,28H,6-8H2,1H3,(H,29,30)(H,31,32)/b3-2+
InChIKeyBKVGIHTVFOZUEA-NSCUHMNNSA-N
XLogP4.70
TPSA99.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 54.70
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-(2-fluoroethoxy)quinolin-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-(2-fluoroethoxy)quinolin-6-yl]-4-(methylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2-fluoroethoxy)quinolin-6-yl]-4-(methylamino)but-2-enamide (CID 52946868) is (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2-fluoroethoxy)quinolin-6-yl]-4-(methylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2-fluoroethoxy)quinolin-6-yl]-4-(methylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2-fluoroethoxy)quinolin-6-yl]-4-(methylamino)but-2-enamide is CNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCCF.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2-fluoroethoxy)quinolin-6-yl]-4-(methylamino)but-2-enamide?
The InChIKey is BKVGIHTVFOZUEA-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H20ClF2N5O2/c1-28-7-2-3-22(32)31-20-10-16-19(11-21(20)33-8-6-25)29-13-14(12-27)23(16)30-15-4-5-18(26)17(24)9-15/h2-5,9-11,13,28H,6-8H2,1H3,(H,29,30)(H,31,32)/b3-2+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2-fluoroethoxy)quinolin-6-yl]-4-(methylamino)but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2-fluoroethoxy)quinolin-6-yl]-4-(methylamino)but-2-enamide has a molecular weight of 471.90 g/mol, XLogP of 4.70, 9 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-(2-fluoroethoxy)quinolin-6-yl]-4-(methylamino)but-2-enamide is sourced from PubChem (CID 52946868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).