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

C26H23F9N6O3 — CID 176688010

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

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)-2-fluoropentyl]-7-fluoroisoquinolin-1-one (PubChem CID 176688010) has the molecular formula C26H23F9N6O3 and a molecular weight of 638.49 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)-2-fluoropentyl]-7-fluoroisoquinolin-1-one.

Molecular Properties

• Compound Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)-2-fluoropentyl]-7-fluoroisoquinolin-1-one
• PubChem CID: 176688010
• Molecular Formula: C26H23F9N6O3
• Molecular Weight: 638.49 g/mol
• Exact Mass: 638.17
• IUPAC Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)-2-fluoropentyl]-7-fluoroisoquinolin-1-one
• SMILES: CC(F)(F)c1cnc(-c2cc3ccn(CC(F)CCCOC(F)F)c(=O)c3cc2F)nc1.Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C21H19F6N3O2.C5H4F3N3O/c1-21(26,27)13-9-28-18(29-10-13)16-7-12-4-5-30(19(31)15(12)8-17(16)23)11-14(22)3-2-6-32-20(24)25;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-5,7-10,14,20H,2-3,6,11H2,1H3;1H,(H3,9,11,12)
• InChIKey: SSVUBEMJVKKGQI-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 128.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.49
LogP ≤ 5	5.44
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;6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)-2-fluoropentyl]-7-fluoroisoquinolin-1-one?

The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)-2-fluoropentyl]-7-fluoroisoquinolin-1-one (CID 176688010) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)-2-fluoropentyl]-7-fluoroisoquinolin-1-one.

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

The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)-2-fluoropentyl]-7-fluoroisoquinolin-1-one is CC(F)(F)c1cnc(-c2cc3ccn(CC(F)CCCOC(F)F)c(=O)c3cc2F)nc1.Nc1cn[nH]c(=O)c1C(F)(F)F.

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

The InChIKey is SSVUBEMJVKKGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N3O2.C5H4F3N3O/c1-21(26,27)13-9-28-18(29-10-13)16-7-12-4-5-30(19(31)15(12)8-17(16)23)11-14(22)3-2-6-32-20(24)25;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-5,7-10,14,20H,2-3,6,11H2,1H3;1H,(H3,9,11,12).

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

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)-2-fluoropentyl]-7-fluoroisoquinolin-1-one has a molecular weight of 638.49 g/mol, XLogP of 5.44, 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;6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)-2-fluoropentyl]-7-fluoroisoquinolin-1-one is sourced from PubChem (CID 176688010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).