6-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-7,8-difluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane

C26H25F8N7O2 — CID 169118291

IUPAC6-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-7,8-difluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane
SMILESC1CCCCC1.Cn1ccc2cc(-c3cnc(C(F)(F)F)c(N)n3)c(F)c(F)c2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C15H9F5N4O.C6H12.C5H4F3N3O/c1-24-3-2-6-4-7(10(16)11(17)9(6)14(24)25)8-5-22-12(13(21)23-8)15(18,19)20;1-2-4-6-5-3-1;6-5(7,8)3-2(9)1-10-11-4(3)12/h2-5H,1H3,(H2,21,23);1-6H2;1H,(H3,9,11,12)
InChIKeyAIPQURNWVGBNSX-UHFFFAOYSA-N
MW619.52 g/mol
LogP5.59
Rot. Bonds1

About 6-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-7,8-difluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane

6-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-7,8-difluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane (PubChem CID 169118291) has the molecular formula C26H25F8N7O2 and a molecular weight of 619.52 g/mol. Its IUPAC name is 6-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-7,8-difluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane.

Molecular Properties

Compound Name6-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-7,8-difluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane
PubChem CID169118291
Molecular FormulaC26H25F8N7O2
Molecular Weight619.52 g/mol
Exact Mass619.19
IUPAC Name6-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-7,8-difluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane
SMILESC1CCCCC1.Cn1ccc2cc(-c3cnc(C(F)(F)F)c(N)n3)c(F)c(F)c2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C15H9F5N4O.C6H12.C5H4F3N3O/c1-24-3-2-6-4-7(10(16)11(17)9(6)14(24)25)8-5-22-12(13(21)23-8)15(18,19)20;1-2-4-6-5-3-1;6-5(7,8)3-2(9)1-10-11-4(3)12/h2-5H,1H3,(H2,21,23);1-6H2;1H,(H3,9,11,12)
InChIKeyAIPQURNWVGBNSX-UHFFFAOYSA-N
XLogP5.59
TPSA145.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.52
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-7,8-difluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-7,8-difluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane?
The IUPAC name of 6-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-7,8-difluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane (CID 169118291) is 6-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-7,8-difluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane.
What is the SMILES notation for 6-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-7,8-difluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane?
The canonical SMILES for 6-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-7,8-difluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane is C1CCCCC1.Cn1ccc2cc(-c3cnc(C(F)(F)F)c(N)n3)c(F)c(F)c2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-7,8-difluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane?
The InChIKey is AIPQURNWVGBNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5N4O.C6H12.C5H4F3N3O/c1-24-3-2-6-4-7(10(16)11(17)9(6)14(24)25)8-5-22-12(13(21)23-8)15(18,19)20;1-2-4-6-5-3-1;6-5(7,8)3-2(9)1-10-11-4(3)12/h2-5H,1H3,(H2,21,23);1-6H2;1H,(H3,9,11,12).
What are the key properties of 6-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-7,8-difluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane?
6-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-7,8-difluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane has a molecular weight of 619.52 g/mol, XLogP of 5.59, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-7,8-difluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane is sourced from PubChem (CID 169118291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).