6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

C25H24F7N7O2 — CID 169118187

IUPAC6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCCCCn1ccc2cc(-c3ncc(C(F)F)c(N)n3)c(F)c(F)c2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H20F4N4O.C5H4F3N3O/c1-2-3-4-5-7-28-8-6-11-9-12(15(21)16(22)14(11)20(28)29)19-26-10-13(17(23)24)18(25)27-19;6-5(7,8)3-2(9)1-10-11-4(3)12/h6,8-10,17H,2-5,7H2,1H3,(H2,25,26,27);1H,(H3,9,11,12)
InChIKeyXZAJSHJDBGWJSN-UHFFFAOYSA-N
MW587.50 g/mol
LogP5.21
Rot. Bonds7

About 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169118187) has the molecular formula C25H24F7N7O2 and a molecular weight of 587.50 g/mol. Its IUPAC name is 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID169118187
Molecular FormulaC25H24F7N7O2
Molecular Weight587.50 g/mol
Exact Mass587.19
IUPAC Name6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCCCCn1ccc2cc(-c3ncc(C(F)F)c(N)n3)c(F)c(F)c2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H20F4N4O.C5H4F3N3O/c1-2-3-4-5-7-28-8-6-11-9-12(15(21)16(22)14(11)20(28)29)19-26-10-13(17(23)24)18(25)27-19;6-5(7,8)3-2(9)1-10-11-4(3)12/h6,8-10,17H,2-5,7H2,1H3,(H2,25,26,27);1H,(H3,9,11,12)
InChIKeyXZAJSHJDBGWJSN-UHFFFAOYSA-N
XLogP5.21
TPSA145.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.50
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169118187) is 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is CCCCCCn1ccc2cc(-c3ncc(C(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-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is XZAJSHJDBGWJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O.C5H4F3N3O/c1-2-3-4-5-7-28-8-6-11-9-12(15(21)16(22)14(11)20(28)29)19-26-10-13(17(23)24)18(25)27-19;6-5(7,8)3-2(9)1-10-11-4(3)12/h6,8-10,17H,2-5,7H2,1H3,(H2,25,26,27);1H,(H3,9,11,12).
What are the key properties of 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 587.50 g/mol, XLogP of 5.21, 7 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]-7,8-difluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169118187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).