6-amino-4-(3-chloro-4-fluoroanilino)-8-(4-hydroxy-3-oxobutyl)quinoline-3-carbonitrile

C20H16ClFN4O2 — CID 69258275

IUPAC6-amino-4-(3-chloro-4-fluoroanilino)-8-(4-hydroxy-3-oxobutyl)quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(CCC(=O)CO)cc(N)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H16ClFN4O2/c21-17-7-14(2-4-18(17)22)26-20-12(8-23)9-25-19-11(1-3-15(28)10-27)5-13(24)6-16(19)20/h2,4-7,9,27H,1,3,10,24H2,(H,25,26)
InChIKeyGNGDOCJOBZAVOY-UHFFFAOYSA-N
MW398.83 g/mol
LogP3.72
Rot. Bonds6

About 6-amino-4-(3-chloro-4-fluoroanilino)-8-(4-hydroxy-3-oxobutyl)quinoline-3-carbonitrile

6-amino-4-(3-chloro-4-fluoroanilino)-8-(4-hydroxy-3-oxobutyl)quinoline-3-carbonitrile (PubChem CID 69258275) has the molecular formula C20H16ClFN4O2 and a molecular weight of 398.83 g/mol. Its IUPAC name is 6-amino-4-(3-chloro-4-fluoroanilino)-8-(4-hydroxy-3-oxobutyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(3-chloro-4-fluoroanilino)-8-(4-hydroxy-3-oxobutyl)quinoline-3-carbonitrile
PubChem CID69258275
Molecular FormulaC20H16ClFN4O2
Molecular Weight398.83 g/mol
Exact Mass398.09
IUPAC Name6-amino-4-(3-chloro-4-fluoroanilino)-8-(4-hydroxy-3-oxobutyl)quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(CCC(=O)CO)cc(N)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H16ClFN4O2/c21-17-7-14(2-4-18(17)22)26-20-12(8-23)9-25-19-11(1-3-15(28)10-27)5-13(24)6-16(19)20/h2,4-7,9,27H,1,3,10,24H2,(H,25,26)
InChIKeyGNGDOCJOBZAVOY-UHFFFAOYSA-N
XLogP3.72
TPSA112.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(1-acetylpiperidin-3-yl)methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
CID 174557051
4-(3-chloro-4-fluoroanilino)-6-ethylquinoline-3-carbonitrile;hydrochloride
CID 45283835
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(dimethylamino)but-2-enamide
CID 141032657
7-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]oxy-N-hydroxyheptanamide
CID 85471342
4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile
CID 27655777
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 59382658
6-amino-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile
CID 170984882
6-amino-4-(3-bromoanilino)-8-[(dimethylamino)methyl]quinoline-3-carbonitrile
CID 10135352
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-2-hydrazinyl-3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-phenylprop-2-enyl]amino]quinoline-3-carbonitrile
CID 138709044
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 6445562
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-hydroxyquinolin-6-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide
CID 136590770
4-(3-chloro-4-fluoroanilino)-6-[(4-cyanophenyl)methylamino]quinoline-3-carbonitrile
CID 69258656

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(3-chloro-4-fluoroanilino)-8-(4-hydroxy-3-oxobutyl)quinoline-3-carbonitrile?
The IUPAC name of 6-amino-4-(3-chloro-4-fluoroanilino)-8-(4-hydroxy-3-oxobutyl)quinoline-3-carbonitrile (CID 69258275) is 6-amino-4-(3-chloro-4-fluoroanilino)-8-(4-hydroxy-3-oxobutyl)quinoline-3-carbonitrile.
What is the SMILES notation for 6-amino-4-(3-chloro-4-fluoroanilino)-8-(4-hydroxy-3-oxobutyl)quinoline-3-carbonitrile?
The canonical SMILES for 6-amino-4-(3-chloro-4-fluoroanilino)-8-(4-hydroxy-3-oxobutyl)quinoline-3-carbonitrile is N#Cc1cnc2c(CCC(=O)CO)cc(N)cc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 6-amino-4-(3-chloro-4-fluoroanilino)-8-(4-hydroxy-3-oxobutyl)quinoline-3-carbonitrile?
The InChIKey is GNGDOCJOBZAVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2/c21-17-7-14(2-4-18(17)22)26-20-12(8-23)9-25-19-11(1-3-15(28)10-27)5-13(24)6-16(19)20/h2,4-7,9,27H,1,3,10,24H2,(H,25,26).
What are the key properties of 6-amino-4-(3-chloro-4-fluoroanilino)-8-(4-hydroxy-3-oxobutyl)quinoline-3-carbonitrile?
6-amino-4-(3-chloro-4-fluoroanilino)-8-(4-hydroxy-3-oxobutyl)quinoline-3-carbonitrile has a molecular weight of 398.83 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(3-chloro-4-fluoroanilino)-8-(4-hydroxy-3-oxobutyl)quinoline-3-carbonitrile is sourced from PubChem (CID 69258275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).