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

C23H21ClFN5O3 — CID 136590770

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-hydroxyquinolin-6-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide
SMILESCN(C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1O)CCO
InChIInChI=1S/C23H21ClFN5O3/c1-30(7-8-31)6-2-3-22(33)29-20-10-16-19(11-21(20)32)27-13-14(12-26)23(16)28-15-4-5-18(25)17(24)9-15/h2-5,9-11,13,31-32H,6-8H2,1H3,(H,27,28)(H,29,33)/b3-2+
InChIKeyHGBJAHBEVJILNG-NSCUHMNNSA-N
MW469.90 g/mol
LogP3.77
Rot. Bonds8

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

(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-hydroxyquinolin-6-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide (PubChem CID 136590770) has the molecular formula C23H21ClFN5O3 and a molecular weight of 469.90 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-hydroxyquinolin-6-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-hydroxyquinolin-6-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide
PubChem CID136590770
Molecular FormulaC23H21ClFN5O3
Molecular Weight469.90 g/mol
Exact Mass469.13
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-hydroxyquinolin-6-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide
SMILESCN(C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1O)CCO
InChIInChI=1S/C23H21ClFN5O3/c1-30(7-8-31)6-2-3-22(33)29-20-10-16-19(11-21(20)32)27-13-14(12-26)23(16)28-15-4-5-18(25)17(24)9-15/h2-5,9-11,13,31-32H,6-8H2,1H3,(H,27,28)(H,29,33)/b3-2+
InChIKeyHGBJAHBEVJILNG-NSCUHMNNSA-N
XLogP3.77
TPSA121.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 6445562
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[6-hydroxyhexyl(methyl)amino]but-2-enamide
CID 123569397
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[1-hydroxyethyl(methyl)amino]but-2-enamide
CID 89496186
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(5-methyl-1,3-thiazol-3-ium-3-yl)but-2-enamide bromide
CID 67203295
4-(3-chloro-4-fluoroanilino)-6-[(E)-5-[(4-fluorophenyl)methyl-methylamino]-2-oxopent-3-enyl]-7-methylquinoline-3-carbonitrile
CID 158337879
(E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 11294236
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(dimethylamino)but-2-enamide
CID 141032657
N-[4-(3-bromo-4-fluoroanilino)-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 54147240
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 59382658
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-pyridin-3-yloxyquinolin-6-yl]-4-hydrazinylbut-2-enamide
CID 174673758
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide;dihydrochloride
CID 11592420
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide
CID 67202588

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-hydroxyquinolin-6-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-hydroxyquinolin-6-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide (CID 136590770) is (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-hydroxyquinolin-6-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-hydroxyquinolin-6-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-hydroxyquinolin-6-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide is CN(C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1O)CCO.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-hydroxyquinolin-6-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide?
The InChIKey is HGBJAHBEVJILNG-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H21ClFN5O3/c1-30(7-8-31)6-2-3-22(33)29-20-10-16-19(11-21(20)32)27-13-14(12-26)23(16)28-15-4-5-18(25)17(24)9-15/h2-5,9-11,13,31-32H,6-8H2,1H3,(H,27,28)(H,29,33)/b3-2+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-hydroxyquinolin-6-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-hydroxyquinolin-6-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide has a molecular weight of 469.90 g/mol, XLogP of 3.77, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-hydroxyquinolin-6-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide is sourced from PubChem (CID 136590770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).