2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one

C24H17F4N5O — CID 78043116

IUPAC2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one
SMILESCC(Nc1ccnn2ccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C24H17F4N5O/c1-14(31-19-8-9-30-32-11-10-29-22(19)32)20-12-15-4-2-7-18(24(26,27)28)21(15)23(34)33(20)17-6-3-5-16(25)13-17/h2-14,31H,1H3
InChIKeyPWJHPRJUMPZMPS-UHFFFAOYSA-N
MW467.43 g/mol
LogP5.36
Rot. Bonds4

About 2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one

2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one (PubChem CID 78043116) has the molecular formula C24H17F4N5O and a molecular weight of 467.43 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one
PubChem CID78043116
Molecular FormulaC24H17F4N5O
Molecular Weight467.43 g/mol
Exact Mass467.14
IUPAC Name2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one
SMILESCC(Nc1ccnn2ccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C24H17F4N5O/c1-14(31-19-8-9-30-32-11-10-29-22(19)32)20-12-15-4-2-7-18(24(26,27)28)21(15)23(34)33(20)17-6-3-5-16(25)13-17/h2-14,31H,1H3
InChIKeyPWJHPRJUMPZMPS-UHFFFAOYSA-N
XLogP5.36
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.43
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one
CID 71232721
2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 78043066
2-(3-fluorophenyl)-3-[1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(trifluoromethyl)isoquinolin-1-one
CID 78043079
8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one
CID 118344671
3-[(1S)-1-[(2-methyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-4-ium-5-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
CID 123570029
3-[(1S)-1-[(5-chloro-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
CID 71483967
3-[(1R)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 54673397
[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid
CID 137463939
3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 78043045
2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 146625888
3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)-6,7-dihydroisoquinolin-1-one
CID 162543508
3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one
CID 71232843

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one?
The IUPAC name of 2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one (CID 78043116) is 2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one.
What is the SMILES notation for 2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one?
The canonical SMILES for 2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one is CC(Nc1ccnn2ccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one?
The InChIKey is PWJHPRJUMPZMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N5O/c1-14(31-19-8-9-30-32-11-10-29-22(19)32)20-12-15-4-2-7-18(24(26,27)28)21(15)23(34)33(20)17-6-3-5-16(25)13-17/h2-14,31H,1H3.
What are the key properties of 2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one?
2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one has a molecular weight of 467.43 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one is sourced from PubChem (CID 78043116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).