2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one

C27H22FN7O — CID 78043066

IUPAC2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESCC(Nc1ccnn2ccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C27H22FN7O/c1-17(32-23-9-10-30-34-12-11-29-26(23)34)24-13-18-5-3-8-22(19-15-31-33(2)16-19)25(18)27(36)35(24)21-7-4-6-20(28)14-21/h3-17,32H,1-2H3
InChIKeyADPRDYQKSYROBD-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.75
Rot. Bonds5

About 2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one

2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one (PubChem CID 78043066) has the molecular formula C27H22FN7O and a molecular weight of 479.52 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
PubChem CID78043066
Molecular FormulaC27H22FN7O
Molecular Weight479.52 g/mol
Exact Mass479.19
IUPAC Name2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESCC(Nc1ccnn2ccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C27H22FN7O/c1-17(32-23-9-10-30-34-12-11-29-26(23)34)24-13-18-5-3-8-22(19-15-31-33(2)16-19)25(18)27(36)35(24)21-7-4-6-20(28)14-21/h3-17,32H,1-2H3
InChIKeyADPRDYQKSYROBD-UHFFFAOYSA-N
XLogP4.75
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(trifluoromethyl)isoquinolin-1-one
CID 78043116
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
3-(1-aminoethyl)-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 78043071
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
8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235900
3-[1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 144543755
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615533
3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 71291706
3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 77152643
3-[(1S)-1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 89426848
3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615550

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The IUPAC name of 2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one (CID 78043066) is 2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one.
What is the SMILES notation for 2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The canonical SMILES for 2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one is CC(Nc1ccnn2ccnc12)c1cc2cccc(-c3cnn(C)c3)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-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The InChIKey is ADPRDYQKSYROBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O/c1-17(32-23-9-10-30-34-12-11-29-26(23)34)24-13-18-5-3-8-22(19-15-31-33(2)16-19)25(18)27(36)35(24)21-7-4-6-20(28)14-21/h3-17,32H,1-2H3.
What are the key properties of 2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one has a molecular weight of 479.52 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1-methylpyrazol-4-yl)isoquinolin-1-one is sourced from PubChem (CID 78043066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).