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

C25H23ClF6N6O3 — CID 169118372

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

6-(6-amino-5-chloro-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169118372) has the molecular formula C25H23ClF6N6O3 and a molecular weight of 604.94 g/mol. Its IUPAC name is 6-(6-amino-5-chloro-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 6-(6-amino-5-chloro-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 169118372
• Molecular Formula: C25H23ClF6N6O3
• Molecular Weight: 604.94 g/mol
• Exact Mass: 604.14
• IUPAC Name: 6-(6-amino-5-chloro-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-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)c3cc2F)ccc1Cl
• InChI: InChI=1S/C20H19ClF3N3O2.C5H4F3N3O/c21-15-4-5-17(26-18(15)25)14-10-12-6-8-27(19(28)13(12)11-16(14)22)7-2-1-3-9-29-20(23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-6,8,10-11,20H,1-3,7,9H2,(H2,25,26);1H,(H3,9,11,12)
• InChIKey: ORVLUQKWZZVCKJ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 141.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.94
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
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 6-(6-amino-5-chloro-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 6-(6-amino-5-chloro-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169118372) is 6-(6-amino-5-chloro-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

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

The canonical SMILES for 6-(6-amino-5-chloro-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-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)c3cc2F)ccc1Cl.

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

The InChIKey is ORVLUQKWZZVCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O2.C5H4F3N3O/c21-15-4-5-17(26-18(15)25)14-10-12-6-8-27(19(28)13(12)11-16(14)22)7-2-1-3-9-29-20(23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-6,8,10-11,20H,1-3,7,9H2,(H2,25,26);1H,(H3,9,11,12).

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

6-(6-amino-5-chloro-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 604.94 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-amino-5-chloro-2-pyridinyl)-2-[5-(difluoromethoxy)pentyl]-7-fluoroisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169118372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).