N-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]but-2-ynamide

C20H12ClFN4O — CID 22466664

IUPACN-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C20H12ClFN4O/c1-2-3-19(27)25-13-5-7-18-15(8-13)20(12(10-23)11-24-18)26-14-4-6-17(22)16(21)9-14/h4-9,11H,1H3,(H,24,26)(H,25,27)
InChIKeyGPLSEURFJLQXHR-UHFFFAOYSA-N
MW378.79 g/mol
LogP4.60
Rot. Bonds3

About N-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]but-2-ynamide

N-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]but-2-ynamide (PubChem CID 22466664) has the molecular formula C20H12ClFN4O and a molecular weight of 378.79 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]but-2-ynamide
PubChem CID22466664
Molecular FormulaC20H12ClFN4O
Molecular Weight378.79 g/mol
Exact Mass378.07
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C20H12ClFN4O/c1-2-3-19(27)25-13-5-7-18-15(8-13)20(12(10-23)11-24-18)26-14-4-6-17(22)16(21)9-14/h4-9,11H,1H3,(H,24,26)(H,25,27)
InChIKeyGPLSEURFJLQXHR-UHFFFAOYSA-N
XLogP4.60
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]but-2-ynamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]but-2-ynamide (CID 22466664) is N-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]but-2-ynamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]but-2-ynamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]but-2-ynamide is CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]but-2-ynamide?
The InChIKey is GPLSEURFJLQXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN4O/c1-2-3-19(27)25-13-5-7-18-15(8-13)20(12(10-23)11-24-18)26-14-4-6-17(22)16(21)9-14/h4-9,11H,1H3,(H,24,26)(H,25,27).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]but-2-ynamide?
N-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]but-2-ynamide has a molecular weight of 378.79 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]but-2-ynamide is sourced from PubChem (CID 22466664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).