6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane

C26H27F6N7O2 — CID 169118130

IUPAC6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane
SMILESC1CCCCC1.Cn1ccc2cc(-c3ncc(C(F)F)c(N)n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C15H11F3N4O.C6H12.C5H4F3N3O/c1-22-3-2-7-4-9(11(16)5-8(7)15(22)23)14-20-6-10(12(17)18)13(19)21-14;1-2-4-6-5-3-1;6-5(7,8)3-2(9)1-10-11-4(3)12/h2-6,12H,1H3,(H2,19,20,21);1-6H2;1H,(H3,9,11,12)
InChIKeyAVGRIGXXBFCHJJ-UHFFFAOYSA-N
MW583.54 g/mol
LogP5.37
Rot. Bonds2

About 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane

6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane (PubChem CID 169118130) has the molecular formula C26H27F6N7O2 and a molecular weight of 583.54 g/mol. Its IUPAC name is 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane.

Molecular Properties

Compound Name6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane
PubChem CID169118130
Molecular FormulaC26H27F6N7O2
Molecular Weight583.54 g/mol
Exact Mass583.21
IUPAC Name6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane
SMILESC1CCCCC1.Cn1ccc2cc(-c3ncc(C(F)F)c(N)n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C15H11F3N4O.C6H12.C5H4F3N3O/c1-22-3-2-7-4-9(11(16)5-8(7)15(22)23)14-20-6-10(12(17)18)13(19)21-14;1-2-4-6-5-3-1;6-5(7,8)3-2(9)1-10-11-4(3)12/h2-6,12H,1H3,(H2,19,20,21);1-6H2;1H,(H3,9,11,12)
InChIKeyAVGRIGXXBFCHJJ-UHFFFAOYSA-N
XLogP5.37
TPSA145.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.54
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane?
The IUPAC name of 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane (CID 169118130) is 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane.
What is the SMILES notation for 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane?
The canonical SMILES for 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane is C1CCCCC1.Cn1ccc2cc(-c3ncc(C(F)F)c(N)n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane?
The InChIKey is AVGRIGXXBFCHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O.C6H12.C5H4F3N3O/c1-22-3-2-7-4-9(11(16)5-8(7)15(22)23)14-20-6-10(12(17)18)13(19)21-14;1-2-4-6-5-3-1;6-5(7,8)3-2(9)1-10-11-4(3)12/h2-6,12H,1H3,(H2,19,20,21);1-6H2;1H,(H3,9,11,12).
What are the key properties of 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane?
6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane has a molecular weight of 583.54 g/mol, XLogP of 5.37, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane is sourced from PubChem (CID 169118130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).