4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[5-(difluoromethoxy)pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one

C25H22F8N6O3 — CID 169118177

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[5-(difluoromethoxy)pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[5-(difluoromethoxy)pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one (PubChem CID 169118177) has the molecular formula C25H22F8N6O3 and a molecular weight of 606.47 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[5-(difluoromethoxy)pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one.

Molecular Properties

• Compound Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[5-(difluoromethoxy)pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one
• PubChem CID: 169118177
• Molecular Formula: C25H22F8N6O3
• Molecular Weight: 606.47 g/mol
• Exact Mass: 606.16
• IUPAC Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[5-(difluoromethoxy)pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one
• SMILES: Nc1cn[nH]c(=O)c1C(F)(F)F.O=c1c2cc(F)c(-c3ncc(C(F)F)cn3)cc2ccn1CCCCCOC(F)F
• InChI: InChI=1S/C20H18F5N3O2.C5H4F3N3O/c21-16-9-14-12(8-15(16)18-26-10-13(11-27-18)17(22)23)4-6-28(19(14)29)5-2-1-3-7-30-20(24)25;6-5(7,8)3-2(9)1-10-11-4(3)12/h4,6,8-11,17,20H,1-3,5,7H2;1H,(H3,9,11,12)
• InChIKey: MFKFESPIJLKFQB-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 128.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.47
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[5-(difluoromethoxy)pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one?

The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[5-(difluoromethoxy)pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one (CID 169118177) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[5-(difluoromethoxy)pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one.

What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[5-(difluoromethoxy)pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one?

The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[5-(difluoromethoxy)pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one is Nc1cn[nH]c(=O)c1C(F)(F)F.O=c1c2cc(F)c(-c3ncc(C(F)F)cn3)cc2ccn1CCCCCOC(F)F.

What is the InChIKey of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[5-(difluoromethoxy)pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one?

The InChIKey is MFKFESPIJLKFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N3O2.C5H4F3N3O/c21-16-9-14-12(8-15(16)18-26-10-13(11-27-18)17(22)23)4-6-28(19(14)29)5-2-1-3-7-30-20(24)25;6-5(7,8)3-2(9)1-10-11-4(3)12/h4,6,8-11,17,20H,1-3,5,7H2;1H,(H3,9,11,12).

What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[5-(difluoromethoxy)pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one?

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[5-(difluoromethoxy)pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one has a molecular weight of 606.47 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[5-(difluoromethoxy)pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one is sourced from PubChem (CID 169118177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).