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

C24H16ClF4N5O — CID 71483938

IUPAC3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one
SMILESC[C@H](Nc1cc(Cl)nn2ccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C24H16ClF4N5O/c1-13(31-18-12-20(25)32-33-9-8-30-22(18)33)19-10-14-4-2-7-17(24(27,28)29)21(14)23(35)34(19)16-6-3-5-15(26)11-16/h2-13,31H,1H3/t13-/m0/s1
InChIKeyICPNVHUYOPWMAJ-ZDUSSCGKSA-N
MW501.87 g/mol
LogP6.02
Rot. Bonds4

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

3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one (PubChem CID 71483938) has the molecular formula C24H16ClF4N5O and a molecular weight of 501.87 g/mol. Its IUPAC name is 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one
PubChem CID71483938
Molecular FormulaC24H16ClF4N5O
Molecular Weight501.87 g/mol
Exact Mass501.10
IUPAC Name3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one
SMILESC[C@H](Nc1cc(Cl)nn2ccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C24H16ClF4N5O/c1-13(31-18-12-20(25)32-33-9-8-30-22(18)33)19-10-14-4-2-7-17(24(27,28)29)21(14)23(35)34(19)16-6-3-5-15(26)11-16/h2-13,31H,1H3/t13-/m0/s1
InChIKeyICPNVHUYOPWMAJ-ZDUSSCGKSA-N
XLogP6.02
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.87
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(trifluoromethyl)isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one (CID 71483938) is 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-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-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one is C[C@H](Nc1cc(Cl)nn2ccnc12)c1cc2cccc(C(F)(F)F)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-(trifluoromethyl)isoquinolin-1-one?
The InChIKey is ICPNVHUYOPWMAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H16ClF4N5O/c1-13(31-18-12-20(25)32-33-9-8-30-22(18)33)19-10-14-4-2-7-17(24(27,28)29)21(14)23(35)34(19)16-6-3-5-15(26)11-16/h2-13,31H,1H3/t13-/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-(trifluoromethyl)isoquinolin-1-one?
3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one has a molecular weight of 501.87 g/mol, XLogP of 6.02, 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-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one is sourced from PubChem (CID 71483938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).