3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one

C27H21ClFN7O — CID 89393743

IUPAC3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESC[C@H](Nc1cc(Cl)nn2ccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C27H21ClFN7O/c1-16(32-22-13-24(28)33-35-10-9-30-26(22)35)23-11-17-5-3-8-21(18-14-31-34(2)15-18)25(17)27(37)36(23)20-7-4-6-19(29)12-20/h3-16,32H,1-2H3/t16-/m0/s1
InChIKeyCGZOLWJJQBHEOH-INIZCTEOSA-N
MW513.96 g/mol
LogP5.40
Rot. Bonds5

About 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one

3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one (PubChem CID 89393743) has the molecular formula C27H21ClFN7O and a molecular weight of 513.96 g/mol. Its IUPAC name is 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
PubChem CID89393743
Molecular FormulaC27H21ClFN7O
Molecular Weight513.96 g/mol
Exact Mass513.15
IUPAC Name3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESC[C@H](Nc1cc(Cl)nn2ccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C27H21ClFN7O/c1-16(32-22-13-24(28)33-35-10-9-30-26(22)35)23-11-17-5-3-8-21(18-14-31-34(2)15-18)25(17)27(37)36(23)20-7-4-6-19(29)12-20/h3-16,32H,1-2H3/t16-/m0/s1
InChIKeyCGZOLWJJQBHEOH-INIZCTEOSA-N
XLogP5.40
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.96
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one (CID 89393743) is 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one is C[C@H](Nc1cc(Cl)nn2ccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The InChIKey is CGZOLWJJQBHEOH-INIZCTEOSA-N. The full InChI is InChI=1S/C27H21ClFN7O/c1-16(32-22-13-24(28)33-35-10-9-30-26(22)35)23-11-17-5-3-8-21(18-14-31-34(2)15-18)25(17)27(37)36(23)20-7-4-6-19(29)12-20/h3-16,32H,1-2H3/t16-/m0/s1.
What are the key properties of 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one has a molecular weight of 513.96 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one is sourced from PubChem (CID 89393743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).