7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one

C26H27F4N5O4 — CID 176688076

About 7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one

7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 176688076) has the molecular formula C26H27F4N5O4 and a molecular weight of 549.53 g/mol. Its IUPAC name is 7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 176688076
• Molecular Formula: C26H27F4N5O4
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.20
• IUPAC Name: 7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: CCCCCn1ccc2cc(-c3ncc(C(C)(C)O)cn3)c(F)cc2c1=O.O=c1[nH]ncc(O)c1C(F)(F)F
• InChI: InChI=1S/C21H24FN3O2.C5H3F3N2O2/c1-4-5-6-8-25-9-7-14-10-17(18(22)11-16(14)20(25)26)19-23-12-15(13-24-19)21(2,3)27;6-5(7,8)3-2(11)1-9-10-4(3)12/h7,9-13,27H,4-6,8H2,1-3H3;1H,(H2,10,11,12)
• InChIKey: MPXFMACMFLXLQG-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 133.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	4.51
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 7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 176688076) is 7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one is CCCCCn1ccc2cc(-c3ncc(C(C)(C)O)cn3)c(F)cc2c1=O.O=c1[nH]ncc(O)c1C(F)(F)F.

What is the InChIKey of 7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is MPXFMACMFLXLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2.C5H3F3N2O2/c1-4-5-6-8-25-9-7-14-10-17(18(22)11-16(14)20(25)26)19-23-12-15(13-24-19)21(2,3)27;6-5(7,8)3-2(11)1-9-10-4(3)12/h7,9-13,27H,4-6,8H2,1-3H3;1H,(H2,10,11,12).

What are the key properties of 7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one?

7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 549.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 176688076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).