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

C25H24ClF2N5O2 — CID 46937466

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-fluoroethyl(methyl)amino]but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)CCF
InChIInChI=1S/C25H24ClF2N5O2/c1-3-35-23-13-21-18(12-22(23)32-24(34)5-4-9-33(2)10-8-27)25(16(14-29)15-30-21)31-17-6-7-20(28)19(26)11-17/h4-7,11-13,15H,3,8-10H2,1-2H3,(H,30,31)(H,32,34)/b5-4+
InChIKeyADJACMYOQMAGTE-SNAWJCMRSA-N
MW499.95 g/mol
LogP5.44
Rot. Bonds10

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

(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-fluoroethyl(methyl)amino]but-2-enamide (PubChem CID 46937466) has the molecular formula C25H24ClF2N5O2 and a molecular weight of 499.95 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-fluoroethyl(methyl)amino]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-fluoroethyl(methyl)amino]but-2-enamide
PubChem CID46937466
Molecular FormulaC25H24ClF2N5O2
Molecular Weight499.95 g/mol
Exact Mass499.16
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-fluoroethyl(methyl)amino]but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)CCF
InChIInChI=1S/C25H24ClF2N5O2/c1-3-35-23-13-21-18(12-22(23)32-24(34)5-4-9-33(2)10-8-27)25(16(14-29)15-30-21)31-17-6-7-20(28)19(26)11-17/h4-7,11-13,15H,3,8-10H2,1-2H3,(H,30,31)(H,32,34)/b5-4+
InChIKeyADJACMYOQMAGTE-SNAWJCMRSA-N
XLogP5.44
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.95
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-fluoroethyl(methyl)amino]but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-fluoroethyl(methyl)amino]but-2-enamide (CID 46937466) is (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-fluoroethyl(methyl)amino]but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-fluoroethyl(methyl)amino]but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-fluoroethyl(methyl)amino]but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)CCF.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-fluoroethyl(methyl)amino]but-2-enamide?
The InChIKey is ADJACMYOQMAGTE-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H24ClF2N5O2/c1-3-35-23-13-21-18(12-22(23)32-24(34)5-4-9-33(2)10-8-27)25(16(14-29)15-30-21)31-17-6-7-20(28)19(26)11-17/h4-7,11-13,15H,3,8-10H2,1-2H3,(H,30,31)(H,32,34)/b5-4+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-fluoroethyl(methyl)amino]but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-fluoroethyl(methyl)amino]but-2-enamide has a molecular weight of 499.95 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 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-[2-fluoroethyl(methyl)amino]but-2-enamide is sourced from PubChem (CID 46937466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).