N-[4-(3-bromo-4-fluoroanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C22H19BrFN5O — CID 54147240

IUPACN-[4-(3-bromo-4-fluoroanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Br)c3)c2c1
InChIInChI=1S/C22H19BrFN5O/c1-29(2)9-3-4-21(30)27-15-6-8-20-17(10-15)22(14(12-25)13-26-20)28-16-5-7-19(24)18(23)11-16/h3-8,10-11,13H,9H2,1-2H3,(H,26,28)(H,27,30)
InChIKeyOFGJOXKWOLGBRC-UHFFFAOYSA-N
MW468.33 g/mol
LogP4.81
Rot. Bonds6

About N-[4-(3-bromo-4-fluoroanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide

N-[4-(3-bromo-4-fluoroanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 54147240) has the molecular formula C22H19BrFN5O and a molecular weight of 468.33 g/mol. Its IUPAC name is N-[4-(3-bromo-4-fluoroanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound NameN-[4-(3-bromo-4-fluoroanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID54147240
Molecular FormulaC22H19BrFN5O
Molecular Weight468.33 g/mol
Exact Mass467.08
IUPAC NameN-[4-(3-bromo-4-fluoroanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Br)c3)c2c1
InChIInChI=1S/C22H19BrFN5O/c1-29(2)9-3-4-21(30)27-15-6-8-20-17(10-15)22(14(12-25)13-26-20)28-16-5-7-19(24)18(23)11-16/h3-8,10-11,13H,9H2,1-2H3,(H,26,28)(H,27,30)
InChIKeyOFGJOXKWOLGBRC-UHFFFAOYSA-N
XLogP4.81
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-(3-bromo-4-fluoroanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[4-[[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54365575
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 6445562
(Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 162313922
(E)-N-[4-(3-bromoanilino)-3-cyano-8-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 11102890
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-hydroxyquinolin-6-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide
CID 136590770
(E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 11294236
N-[3-cyano-4-[3-(dimethylamino)anilino]quinolin-6-yl]prop-2-enamide
CID 22466730
N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-3-chloroprop-2-enamide;prop-2-enamide
CID 173209901
N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]propanamide
CID 22466666
7-ethoxy-4-(4-fluoro-3-methylanilino)-6-[(E)-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]quinoline-3-carbonitrile
CID 58384893
7-(1,1-dideuterioethoxy)-4-(4-fluoro-3-methylanilino)-6-[(E)-5-[methyl(trideuteriomethyl)amino]-2-oxopent-3-enyl]quinoline-3-carbonitrile
CID 58385096
N-[4-(3-chloro-4-imidazol-1-ylanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 69048220

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromo-4-fluoroanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of N-[4-(3-bromo-4-fluoroanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 54147240) is N-[4-(3-bromo-4-fluoroanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for N-[4-(3-bromo-4-fluoroanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for N-[4-(3-bromo-4-fluoroanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)CC=CC(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Br)c3)c2c1.
What is the InChIKey of N-[4-(3-bromo-4-fluoroanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is OFGJOXKWOLGBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN5O/c1-29(2)9-3-4-21(30)27-15-6-8-20-17(10-15)22(14(12-25)13-26-20)28-16-5-7-19(24)18(23)11-16/h3-8,10-11,13H,9H2,1-2H3,(H,26,28)(H,27,30).
What are the key properties of N-[4-(3-bromo-4-fluoroanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
N-[4-(3-bromo-4-fluoroanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 468.33 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromo-4-fluoroanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 54147240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).