4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(5-chloro-4-methylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;cyclohexane

C26H27ClF4N6O2 — CID 176689056

IUPAC4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(5-chloro-4-methylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;cyclohexane
SMILESC1CCCCC1.Cc1nc(-c2cc3ccn(C)c(=O)c3cc2F)ncc1Cl.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C15H11ClFN3O.C6H12.C5H4F3N3O/c1-8-12(16)7-18-14(19-8)11-5-9-3-4-20(2)15(21)10(9)6-13(11)17;1-2-4-6-5-3-1;6-5(7,8)3-2(9)1-10-11-4(3)12/h3-7H,1-2H3;1-6H2;1H,(H3,9,11,12)
InChIKeyKYXUBZPPSZGTOX-UHFFFAOYSA-N
MW566.99 g/mol
LogP5.81
Rot. Bonds1

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(5-chloro-4-methylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;cyclohexane

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(5-chloro-4-methylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;cyclohexane (PubChem CID 176689056) has the molecular formula C26H27ClF4N6O2 and a molecular weight of 566.99 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(5-chloro-4-methylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;cyclohexane.

Molecular Properties

Compound Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(5-chloro-4-methylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;cyclohexane
PubChem CID176689056
Molecular FormulaC26H27ClF4N6O2
Molecular Weight566.99 g/mol
Exact Mass566.18
IUPAC Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(5-chloro-4-methylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;cyclohexane
SMILESC1CCCCC1.Cc1nc(-c2cc3ccn(C)c(=O)c3cc2F)ncc1Cl.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C15H11ClFN3O.C6H12.C5H4F3N3O/c1-8-12(16)7-18-14(19-8)11-5-9-3-4-20(2)15(21)10(9)6-13(11)17;1-2-4-6-5-3-1;6-5(7,8)3-2(9)1-10-11-4(3)12/h3-7H,1-2H3;1-6H2;1H,(H3,9,11,12)
InChIKeyKYXUBZPPSZGTOX-UHFFFAOYSA-N
XLogP5.81
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.99
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-methylisoquinolin-1-one
CID 169118193
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-methylquinazolin-4-one
CID 169118578
6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169118191
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-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;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;7-fluoro-2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one
CID 169119102
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)-2-fluoropentyl]-7-fluoroisoquinolin-1-one
CID 176688010
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-(5-chloro-4-methylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;cyclohexane?
The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(5-chloro-4-methylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;cyclohexane (CID 176689056) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(5-chloro-4-methylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;cyclohexane.
What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(5-chloro-4-methylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;cyclohexane?
The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(5-chloro-4-methylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;cyclohexane is C1CCCCC1.Cc1nc(-c2cc3ccn(C)c(=O)c3cc2F)ncc1Cl.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(5-chloro-4-methylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;cyclohexane?
The InChIKey is KYXUBZPPSZGTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O.C6H12.C5H4F3N3O/c1-8-12(16)7-18-14(19-8)11-5-9-3-4-20(2)15(21)10(9)6-13(11)17;1-2-4-6-5-3-1;6-5(7,8)3-2(9)1-10-11-4(3)12/h3-7H,1-2H3;1-6H2;1H,(H3,9,11,12).
What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(5-chloro-4-methylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;cyclohexane?
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(5-chloro-4-methylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;cyclohexane has a molecular weight of 566.99 g/mol, XLogP of 5.81, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(5-chloro-4-methylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;cyclohexane is sourced from PubChem (CID 176689056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).