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

C30H26ClF2N5O2 — CID 46937467

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[(4-fluorophenyl)methyl-methylamino]but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)Cc1ccc(F)cc1
InChIInChI=1S/C30H26ClF2N5O2/c1-3-40-28-15-26-23(30(20(16-34)17-35-26)36-22-10-11-25(33)24(31)13-22)14-27(28)37-29(39)5-4-12-38(2)18-19-6-8-21(32)9-7-19/h4-11,13-15,17H,3,12,18H2,1-2H3,(H,35,36)(H,37,39)/b5-4+
InChIKeyKEPKJFBNFMUYMW-SNAWJCMRSA-N
MW562.02 g/mol
LogP6.81
Rot. Bonds10

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

(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[(4-fluorophenyl)methyl-methylamino]but-2-enamide (PubChem CID 46937467) has the molecular formula C30H26ClF2N5O2 and a molecular weight of 562.02 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[(4-fluorophenyl)methyl-methylamino]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[(4-fluorophenyl)methyl-methylamino]but-2-enamide
PubChem CID46937467
Molecular FormulaC30H26ClF2N5O2
Molecular Weight562.02 g/mol
Exact Mass561.17
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[(4-fluorophenyl)methyl-methylamino]but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)Cc1ccc(F)cc1
InChIInChI=1S/C30H26ClF2N5O2/c1-3-40-28-15-26-23(30(20(16-34)17-35-26)36-22-10-11-25(33)24(31)13-22)14-27(28)37-29(39)5-4-12-38(2)18-19-6-8-21(32)9-7-19/h4-11,13-15,17H,3,12,18H2,1-2H3,(H,35,36)(H,37,39)/b5-4+
InChIKeyKEPKJFBNFMUYMW-SNAWJCMRSA-N
XLogP6.81
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.02
LogP ≤ 56.81
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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(S)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide
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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-[(4-fluorophenyl)methyl-methylamino]but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[(4-fluorophenyl)methyl-methylamino]but-2-enamide (CID 46937467) is (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[(4-fluorophenyl)methyl-methylamino]but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[(4-fluorophenyl)methyl-methylamino]but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[(4-fluorophenyl)methyl-methylamino]but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)Cc1ccc(F)cc1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[(4-fluorophenyl)methyl-methylamino]but-2-enamide?
The InChIKey is KEPKJFBNFMUYMW-SNAWJCMRSA-N. The full InChI is InChI=1S/C30H26ClF2N5O2/c1-3-40-28-15-26-23(30(20(16-34)17-35-26)36-22-10-11-25(33)24(31)13-22)14-27(28)37-29(39)5-4-12-38(2)18-19-6-8-21(32)9-7-19/h4-11,13-15,17H,3,12,18H2,1-2H3,(H,35,36)(H,37,39)/b5-4+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[(4-fluorophenyl)methyl-methylamino]but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[(4-fluorophenyl)methyl-methylamino]but-2-enamide has a molecular weight of 562.02 g/mol, XLogP of 6.81, 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-[(4-fluorophenyl)methyl-methylamino]but-2-enamide is sourced from PubChem (CID 46937467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).