4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-(2-cyclobutylethyl)-7-fluoroisoquinolin-1-one

C25H22F7N7O2 — CID 169118761

IUPAC4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-(2-cyclobutylethyl)-7-fluoroisoquinolin-1-one
SMILESNc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ccn(CCC4CCC4)c(=O)c3cc2F)ncc1C(F)(F)F
InChIInChI=1S/C20H18F4N4O.C5H4F3N3O/c21-16-9-13-12(5-7-28(19(13)29)6-4-11-2-1-3-11)8-14(16)18-26-10-15(17(25)27-18)20(22,23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h5,7-11H,1-4,6H2,(H2,25,26,27);1H,(H3,9,11,12)
InChIKeyMAEVEKDYBSUFSW-UHFFFAOYSA-N
MW585.48 g/mol
LogP4.76
Rot. Bonds4

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-(2-cyclobutylethyl)-7-fluoroisoquinolin-1-one

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-(2-cyclobutylethyl)-7-fluoroisoquinolin-1-one (PubChem CID 169118761) has the molecular formula C25H22F7N7O2 and a molecular weight of 585.48 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-(2-cyclobutylethyl)-7-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-(2-cyclobutylethyl)-7-fluoroisoquinolin-1-one
PubChem CID169118761
Molecular FormulaC25H22F7N7O2
Molecular Weight585.48 g/mol
Exact Mass585.17
IUPAC Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-(2-cyclobutylethyl)-7-fluoroisoquinolin-1-one
SMILESNc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ccn(CCC4CCC4)c(=O)c3cc2F)ncc1C(F)(F)F
InChIInChI=1S/C20H18F4N4O.C5H4F3N3O/c21-16-9-13-12(5-7-28(19(13)29)6-4-11-2-1-3-11)8-14(16)18-26-10-15(17(25)27-18)20(22,23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h5,7-11H,1-4,6H2,(H2,25,26,27);1H,(H3,9,11,12)
InChIKeyMAEVEKDYBSUFSW-UHFFFAOYSA-N
XLogP4.76
TPSA145.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.48
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-(2-cyclobutylethyl)-7-fluoroisoquinolin-1-one with MolForge

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Related Compounds

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-hex-5-ynyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 169118785
6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169118191
6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]isoquinolin-1-one
CID 169118923
6-(4-amino-7,7-dimethyl-5H-furo[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169119331
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(5-chloro-4-methylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;cyclohexane
CID 176689056
6-(5-cyclopropylpyrimidin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one
CID 170051075
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;1,1-difluorocyclohexane;7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 176689165
7-fluoro-2-[2-[(2R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pyrrolidin-2-yl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 169119246
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one
CID 169119102
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-([1,2,4]triazolo[1,5-a]pyridin-2-yl)isoquinolin-1-one
CID 176688001
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-fluoro-2-pentylisoquinolin-1-one
CID 169118408
6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one
CID 176688129

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-(2-cyclobutylethyl)-7-fluoroisoquinolin-1-one?
The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-(2-cyclobutylethyl)-7-fluoroisoquinolin-1-one (CID 169118761) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-(2-cyclobutylethyl)-7-fluoroisoquinolin-1-one.
What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-(2-cyclobutylethyl)-7-fluoroisoquinolin-1-one?
The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-(2-cyclobutylethyl)-7-fluoroisoquinolin-1-one is Nc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ccn(CCC4CCC4)c(=O)c3cc2F)ncc1C(F)(F)F.
What is the InChIKey of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-(2-cyclobutylethyl)-7-fluoroisoquinolin-1-one?
The InChIKey is MAEVEKDYBSUFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O.C5H4F3N3O/c21-16-9-13-12(5-7-28(19(13)29)6-4-11-2-1-3-11)8-14(16)18-26-10-15(17(25)27-18)20(22,23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h5,7-11H,1-4,6H2,(H2,25,26,27);1H,(H3,9,11,12).
What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-(2-cyclobutylethyl)-7-fluoroisoquinolin-1-one?
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-(2-cyclobutylethyl)-7-fluoroisoquinolin-1-one has a molecular weight of 585.48 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-(2-cyclobutylethyl)-7-fluoroisoquinolin-1-one is sourced from PubChem (CID 169118761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).