6-tert-butyl-2-[3-[5-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one

C30H32FN7O5 — CID 56656453

About 6-tert-butyl-2-[3-[5-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one

6-tert-butyl-2-[3-[5-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one (PubChem CID 56656453) has the molecular formula C30H32FN7O5 and a molecular weight of 589.63 g/mol. Its IUPAC name is 6-tert-butyl-2-[3-[5-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[3-[5-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
• PubChem CID: 56656453
• Molecular Formula: C30H32FN7O5
• Molecular Weight: 589.63 g/mol
• Exact Mass: 589.24
• IUPAC Name: 6-tert-butyl-2-[3-[5-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
• SMILES: Cn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccn(C[C@@H](O)CO)n2)c1=O
• InChI: InChI=1S/C30H32FN7O5/c1-30(2,3)18-10-17-13-32-38(29(43)27(17)22(31)11-18)25-7-5-6-20(21(25)16-40)23-12-24(28(42)36(4)34-23)33-26-8-9-37(35-26)14-19(41)15-39/h5-13,19,39-41H,14-16H2,1-4H3,(H,33,35)/t19-/m1/s1
• InChIKey: PQJVYLFLVCAZQR-LJQANCHMSA-N
• XLogP: 2.37
• TPSA: 160.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.63
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[3-[5-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one?

The IUPAC name of 6-tert-butyl-2-[3-[5-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one (CID 56656453) is 6-tert-butyl-2-[3-[5-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one.

What is the SMILES notation for 6-tert-butyl-2-[3-[5-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one?

The canonical SMILES for 6-tert-butyl-2-[3-[5-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one is Cn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccn(C[C@@H](O)CO)n2)c1=O.

What is the InChIKey of 6-tert-butyl-2-[3-[5-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one?

The InChIKey is PQJVYLFLVCAZQR-LJQANCHMSA-N. The full InChI is InChI=1S/C30H32FN7O5/c1-30(2,3)18-10-17-13-32-38(29(43)27(17)22(31)11-18)25-7-5-6-20(21(25)16-40)23-12-24(28(42)36(4)34-23)33-26-8-9-37(35-26)14-19(41)15-39/h5-13,19,39-41H,14-16H2,1-4H3,(H,33,35)/t19-/m1/s1.

What are the key properties of 6-tert-butyl-2-[3-[5-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one?

6-tert-butyl-2-[3-[5-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one has a molecular weight of 589.63 g/mol, XLogP of 2.37, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[3-[5-[[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one is sourced from PubChem (CID 56656453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).