1-[4-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]-2-(methylamino)ethanol

C26H24ClF2N3O — CID 126532692

IUPAC1-[4-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]-2-(methylamino)ethanol
SMILESCNCC(O)c1ccc(-c2cc3c(NC(C)c4ccccc4F)c(Cl)cnc3cc2F)cc1
InChIInChI=1S/C26H24ClF2N3O/c1-15(18-5-3-4-6-22(18)28)32-26-20-11-19(23(29)12-24(20)31-13-21(26)27)16-7-9-17(10-8-16)25(33)14-30-2/h3-13,15,25,30,33H,14H2,1-2H3,(H,31,32)
InChIKeyLSNATTCDNZYAGV-UHFFFAOYSA-N
MW467.95 g/mol
LogP6.26
Rot. Bonds7

About 1-[4-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]-2-(methylamino)ethanol

1-[4-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]-2-(methylamino)ethanol (PubChem CID 126532692) has the molecular formula C26H24ClF2N3O and a molecular weight of 467.95 g/mol. Its IUPAC name is 1-[4-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]-2-(methylamino)ethanol.

Molecular Properties

Compound Name1-[4-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]-2-(methylamino)ethanol
PubChem CID126532692
Molecular FormulaC26H24ClF2N3O
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Name1-[4-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]-2-(methylamino)ethanol
SMILESCNCC(O)c1ccc(-c2cc3c(NC(C)c4ccccc4F)c(Cl)cnc3cc2F)cc1
InChIInChI=1S/C26H24ClF2N3O/c1-15(18-5-3-4-6-22(18)28)32-26-20-11-19(23(29)12-24(20)31-13-21(26)27)16-7-9-17(10-8-16)25(33)14-30-2/h3-13,15,25,30,33H,14H2,1-2H3,(H,31,32)
InChIKeyLSNATTCDNZYAGV-UHFFFAOYSA-N
XLogP6.26
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 140893370
1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol
CID 126530699
[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-2-yl]methanol
CID 126531981
3-amino-3-[4-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]cyclobutan-1-ol
CID 126531121
3-chloro-N-[(1R)-1-(2-fluoro-5-phenylphenyl)ethyl]quinolin-4-amine
CID 126532026
4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one
CID 126531098
3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine
CID 126532375
3-chloro-6-[6-(dimethylphosphorylmethoxy)-3-pyridinyl]-7-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine
CID 170438109
6-bromo-3-chloro-8-fluoro-N-[1-(2-fluorophenyl)ethyl]quinolin-4-amine
CID 126531927
2-[5-[3-chloro-5-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531617
3-[3-[1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]propan-1-ol
CID 126531971
3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile
CID 170444883

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]-2-(methylamino)ethanol?
The IUPAC name of 1-[4-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]-2-(methylamino)ethanol (CID 126532692) is 1-[4-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]-2-(methylamino)ethanol.
What is the SMILES notation for 1-[4-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]-2-(methylamino)ethanol?
The canonical SMILES for 1-[4-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]-2-(methylamino)ethanol is CNCC(O)c1ccc(-c2cc3c(NC(C)c4ccccc4F)c(Cl)cnc3cc2F)cc1.
What is the InChIKey of 1-[4-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]-2-(methylamino)ethanol?
The InChIKey is LSNATTCDNZYAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N3O/c1-15(18-5-3-4-6-22(18)28)32-26-20-11-19(23(29)12-24(20)31-13-21(26)27)16-7-9-17(10-8-16)25(33)14-30-2/h3-13,15,25,30,33H,14H2,1-2H3,(H,31,32).
What are the key properties of 1-[4-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]-2-(methylamino)ethanol?
1-[4-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]-2-(methylamino)ethanol has a molecular weight of 467.95 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]-2-(methylamino)ethanol is sourced from PubChem (CID 126532692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).