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

C24H17ClF3N5O — CID 89389611

IUPAC3-[1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
SMILESCC(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
InChIKeyANSGGYMTRPQLIB-UHFFFAOYSA-N
MW483.88 g/mol
LogP5.88
Rot. Bonds4

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

3-[1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one (PubChem CID 89389611) has the molecular formula C24H17ClF3N5O and a molecular weight of 483.88 g/mol. Its IUPAC name is 3-[1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
PubChem CID89389611
Molecular FormulaC24H17ClF3N5O
Molecular Weight483.88 g/mol
Exact Mass483.11
IUPAC Name3-[1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
SMILESCC(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
InChIKeyANSGGYMTRPQLIB-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one?
The IUPAC name of 3-[1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one (CID 89389611) is 3-[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-[1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one?
The canonical SMILES for 3-[1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one is CC(Nc1cc(Cl)nn2ccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one?
The InChIKey is ANSGGYMTRPQLIB-UHFFFAOYSA-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.
What are the key properties of 3-[1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one?
3-[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-[1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one is sourced from PubChem (CID 89389611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).