6-(4-amino-5-chloropyrimidin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

C24H21ClF7N7O3 — CID 169118288

About 6-(4-amino-5-chloropyrimidin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

6-(4-amino-5-chloropyrimidin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169118288) has the molecular formula C24H21ClF7N7O3 and a molecular weight of 623.92 g/mol. Its IUPAC name is 6-(4-amino-5-chloropyrimidin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 6-(4-amino-5-chloropyrimidin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 169118288
• Molecular Formula: C24H21ClF7N7O3
• Molecular Weight: 623.92 g/mol
• Exact Mass: 623.13
• IUPAC Name: 6-(4-amino-5-chloropyrimidin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: Nc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3c(F)c2F)ncc1Cl
• InChI: InChI=1S/C19H17ClF4N4O2.C5H4F3N3O/c20-12-9-26-17(27-16(12)25)11-8-10-4-6-28(5-2-1-3-7-30-19(23)24)18(29)13(10)15(22)14(11)21;6-5(7,8)3-2(9)1-10-11-4(3)12/h4,6,8-9,19H,1-3,5,7H2,(H2,25,26,27);1H,(H3,9,11,12)
• InChIKey: NYXSYZWQOZZTLO-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 154.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.92
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-5-chloropyrimidin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 6-(4-amino-5-chloropyrimidin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169118288) is 6-(4-amino-5-chloropyrimidin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 6-(4-amino-5-chloropyrimidin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 6-(4-amino-5-chloropyrimidin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is Nc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ccn(CCCCCOC(F)F)c(=O)c3c(F)c2F)ncc1Cl.

What is the InChIKey of 6-(4-amino-5-chloropyrimidin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is NYXSYZWQOZZTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N4O2.C5H4F3N3O/c20-12-9-26-17(27-16(12)25)11-8-10-4-6-28(5-2-1-3-7-30-19(23)24)18(29)13(10)15(22)14(11)21;6-5(7,8)3-2(9)1-10-11-4(3)12/h4,6,8-9,19H,1-3,5,7H2,(H2,25,26,27);1H,(H3,9,11,12).

What are the key properties of 6-(4-amino-5-chloropyrimidin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?

6-(4-amino-5-chloropyrimidin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 623.92 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-amino-5-chloropyrimidin-2-yl)-2-[5-(difluoromethoxy)pentyl]-7,8-difluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169118288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).