4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-hex-5-ynyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

C25H19F7N6O2 — CID 169118785

IUPAC4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-hex-5-ynyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESC#CCCCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H15F4N3O.C5H4F3N3O/c1-2-3-4-5-7-27-8-6-13-9-16(17(21)10-15(13)19(27)28)18-25-11-14(12-26-18)20(22,23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h1,6,8-12H,3-5,7H2;1H,(H3,9,11,12)
InChIKeyHWORITUNYBJEMJ-UHFFFAOYSA-N
MW568.45 g/mol
LogP4.79
Rot. Bonds5

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-hex-5-ynyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-hex-5-ynyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (PubChem CID 169118785) has the molecular formula C25H19F7N6O2 and a molecular weight of 568.45 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-hex-5-ynyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-hex-5-ynyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
PubChem CID169118785
Molecular FormulaC25H19F7N6O2
Molecular Weight568.45 g/mol
Exact Mass568.15
IUPAC Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-hex-5-ynyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESC#CCCCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H15F4N3O.C5H4F3N3O/c1-2-3-4-5-7-27-8-6-13-9-16(17(21)10-15(13)19(27)28)18-25-11-14(12-26-18)20(22,23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h1,6,8-12H,3-5,7H2;1H,(H3,9,11,12)
InChIKeyHWORITUNYBJEMJ-UHFFFAOYSA-N
XLogP4.79
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.45
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-hex-5-ynyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The IUPAC name of 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) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-hex-5-ynyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.
What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-hex-5-ynyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-hex-5-ynyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is C#CCCCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-hex-5-ynyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The InChIKey is HWORITUNYBJEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O.C5H4F3N3O/c1-2-3-4-5-7-27-8-6-13-9-16(17(21)10-15(13)19(27)28)18-25-11-14(12-26-18)20(22,23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h1,6,8-12H,3-5,7H2;1H,(H3,9,11,12).
What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-hex-5-ynyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-hex-5-ynyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one has a molecular weight of 568.45 g/mol, XLogP of 4.79, 5 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;7-fluoro-2-hex-5-ynyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 169118785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).