3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)-6,7-dihydroisoquinolin-1-one

C25H22F3N5O — CID 162543508

IUPAC3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)-6,7-dihydroisoquinolin-1-one
SMILESCc1cn2nccc(N[C@@H](C)c3cc4c(c(=O)n3-c3ccccc3)=C(C(F)(F)F)CCC=4)c2n1
InChIInChI=1S/C25H22F3N5O/c1-15-14-32-23(30-15)20(11-12-29-32)31-16(2)21-13-17-7-6-10-19(25(26,27)28)22(17)24(34)33(21)18-8-4-3-5-9-18/h3-5,7-9,11-14,16,31H,6,10H2,1-2H3/t16-/m0/s1
InChIKeyWAKYCQMVGBJCEW-INIZCTEOSA-N
MW465.48 g/mol
LogP3.65
Rot. Bonds4

About 3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)-6,7-dihydroisoquinolin-1-one

3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)-6,7-dihydroisoquinolin-1-one (PubChem CID 162543508) has the molecular formula C25H22F3N5O and a molecular weight of 465.48 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)-6,7-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)-6,7-dihydroisoquinolin-1-one
PubChem CID162543508
Molecular FormulaC25H22F3N5O
Molecular Weight465.48 g/mol
Exact Mass465.18
IUPAC Name3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)-6,7-dihydroisoquinolin-1-one
SMILESCc1cn2nccc(N[C@@H](C)c3cc4c(c(=O)n3-c3ccccc3)=C(C(F)(F)F)CCC=4)c2n1
InChIInChI=1S/C25H22F3N5O/c1-15-14-32-23(30-15)20(11-12-29-32)31-16(2)21-13-17-7-6-10-19(25(26,27)28)22(17)24(34)33(21)18-8-4-3-5-9-18/h3-5,7-9,11-14,16,31H,6,10H2,1-2H3/t16-/m0/s1
InChIKeyWAKYCQMVGBJCEW-INIZCTEOSA-N
XLogP3.65
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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7-(difluoromethyl)-N-(4-fluorobenzyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
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1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165368930
Tyk2-IN-5
CID 91809175
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196065
N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
CID 122630882
US10774086, Example 2
CID 134551579
US10774086, Example 9
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US10774086, Example 31
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US10774086, Example 12
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N-cyclopropyl-5-[[1-(4-fluorophenyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137441447
N-[(1S)-2,2-difluorocyclobutyl]-5-[[1-(3-fluoropyridin-2-yl)-2-oxopyridin-3-yl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146560738

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)-6,7-dihydroisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)-6,7-dihydroisoquinolin-1-one (CID 162543508) is 3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)-6,7-dihydroisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)-6,7-dihydroisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)-6,7-dihydroisoquinolin-1-one is Cc1cn2nccc(N[C@@H](C)c3cc4c(c(=O)n3-c3ccccc3)=C(C(F)(F)F)CCC=4)c2n1.
What is the InChIKey of 3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)-6,7-dihydroisoquinolin-1-one?
The InChIKey is WAKYCQMVGBJCEW-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22F3N5O/c1-15-14-32-23(30-15)20(11-12-29-32)31-16(2)21-13-17-7-6-10-19(25(26,27)28)22(17)24(34)33(21)18-8-4-3-5-9-18/h3-5,7-9,11-14,16,31H,6,10H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)-6,7-dihydroisoquinolin-1-one?
3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)-6,7-dihydroisoquinolin-1-one has a molecular weight of 465.48 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-methylimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)-6,7-dihydroisoquinolin-1-one is sourced from PubChem (CID 162543508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).