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

C24H17ClF3N5O — CID 86676287

IUPAC3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
SMILESC[C@H](Nc1cc(Cl)nn2ccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H17ClF3N5O/c1-14(30-18-13-20(25)31-32-11-10-29-22(18)32)19-12-15-6-5-9-17(24(26,27)28)21(15)23(34)33(19)16-7-3-2-4-8-16/h2-14,30H,1H3/t14-/m0/s1
InChIKeyANSGGYMTRPQLIB-AWEZNQCLSA-N
MW483.88 g/mol
LogP5.88
Rot. Bonds4

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

3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one (PubChem CID 86676287) has the molecular formula C24H17ClF3N5O and a molecular weight of 483.88 g/mol. Its IUPAC name is 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
PubChem CID86676287
Molecular FormulaC24H17ClF3N5O
Molecular Weight483.88 g/mol
Exact Mass483.11
IUPAC Name3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
SMILESC[C@H](Nc1cc(Cl)nn2ccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H17ClF3N5O/c1-14(30-18-13-20(25)31-32-11-10-29-22(18)32)19-12-15-6-5-9-17(24(26,27)28)21(15)23(34)33(19)16-7-3-2-4-8-16/h2-14,30H,1H3/t14-/m0/s1
InChIKeyANSGGYMTRPQLIB-AWEZNQCLSA-N
XLogP5.88
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.88
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one (CID 86676287) is 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one is C[C@H](Nc1cc(Cl)nn2ccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one?
The InChIKey is ANSGGYMTRPQLIB-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H17ClF3N5O/c1-14(30-18-13-20(25)31-32-11-10-29-22(18)32)19-12-15-6-5-9-17(24(26,27)28)21(15)23(34)33(19)16-7-3-2-4-8-16/h2-14,30H,1H3/t14-/m0/s1.
What are the key properties of 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one?
3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one has a molecular weight of 483.88 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-phenyl-8-(trifluoromethyl)isoquinolin-1-one is sourced from PubChem (CID 86676287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).