4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butyl]-7,8-difluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

C28H22F8N8O3 — CID 169119152

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butyl]-7,8-difluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butyl]-7,8-difluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (PubChem CID 169119152) has the molecular formula C28H22F8N8O3 and a molecular weight of 670.52 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butyl]-7,8-difluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butyl]-7,8-difluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
• PubChem CID: 169119152
• Molecular Formula: C28H22F8N8O3
• Molecular Weight: 670.52 g/mol
• Exact Mass: 670.17
• IUPAC Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butyl]-7,8-difluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
• SMILES: Nc1cn[nH]c(=O)c1C(F)(F)F.O=c1c2c(F)c(F)c(-c3ncc(C(F)(F)F)cn3)cc2ccn1CCCCc1nnc(C2CC2)o1
• InChI: InChI=1S/C23H18F5N5O2.C5H4F3N3O/c24-18-15(20-29-10-14(11-30-20)23(26,27)28)9-13-6-8-33(22(34)17(13)19(18)25)7-2-1-3-16-31-32-21(35-16)12-4-5-12;6-5(7,8)3-2(9)1-10-11-4(3)12/h6,8-12H,1-5,7H2;1H,(H3,9,11,12)
• InChIKey: OLPCCIXHFVDVED-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 158.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.52
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butyl]-7,8-difluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?

The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butyl]-7,8-difluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (CID 169119152) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butyl]-7,8-difluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.

What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butyl]-7,8-difluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?

The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butyl]-7,8-difluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is Nc1cn[nH]c(=O)c1C(F)(F)F.O=c1c2c(F)c(F)c(-c3ncc(C(F)(F)F)cn3)cc2ccn1CCCCc1nnc(C2CC2)o1.

What is the InChIKey of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butyl]-7,8-difluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?

The InChIKey is OLPCCIXHFVDVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N5O2.C5H4F3N3O/c24-18-15(20-29-10-14(11-30-20)23(26,27)28)9-13-6-8-33(22(34)17(13)19(18)25)7-2-1-3-16-31-32-21(35-16)12-4-5-12;6-5(7,8)3-2(9)1-10-11-4(3)12/h6,8-12H,1-5,7H2;1H,(H3,9,11,12).

What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butyl]-7,8-difluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butyl]-7,8-difluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one has a molecular weight of 670.52 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;2-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)butyl]-7,8-difluoro-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 169119152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).