N-[6-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methyl-3-oxopyridazin-4-yl]-2-fluorocyclopropane-1-carboxamide

C27H26F2N6O4 — CID 123395930

About N-[6-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methyl-3-oxopyridazin-4-yl]-2-fluorocyclopropane-1-carboxamide

N-[6-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methyl-3-oxopyridazin-4-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 123395930) has the molecular formula C27H26F2N6O4 and a molecular weight of 536.54 g/mol. Its IUPAC name is N-[6-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methyl-3-oxopyridazin-4-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methyl-3-oxopyridazin-4-yl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 123395930
• Molecular Formula: C27H26F2N6O4
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.20
• IUPAC Name: N-[6-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methyl-3-oxopyridazin-4-yl]-2-fluorocyclopropane-1-carboxamide
• SMILES: Cn1nc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)C2CC2F)c1=O
• InChI: InChI=1S/C27H26F2N6O4/c1-27(2,3)14-7-13-11-31-35(26(39)22(13)19(29)8-14)23-17(12-36)15(5-6-30-23)20-10-21(25(38)34(4)33-20)32-24(37)16-9-18(16)28/h5-8,10-11,16,18,36H,9,12H2,1-4H3,(H,32,37)
• InChIKey: ZGZHIZGGBVRDRN-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 132.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methyl-3-oxopyridazin-4-yl]-2-fluorocyclopropane-1-carboxamide?

The IUPAC name of N-[6-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methyl-3-oxopyridazin-4-yl]-2-fluorocyclopropane-1-carboxamide (CID 123395930) is N-[6-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methyl-3-oxopyridazin-4-yl]-2-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for N-[6-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methyl-3-oxopyridazin-4-yl]-2-fluorocyclopropane-1-carboxamide?

The canonical SMILES for N-[6-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methyl-3-oxopyridazin-4-yl]-2-fluorocyclopropane-1-carboxamide is Cn1nc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)C2CC2F)c1=O.

What is the InChIKey of N-[6-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methyl-3-oxopyridazin-4-yl]-2-fluorocyclopropane-1-carboxamide?

The InChIKey is ZGZHIZGGBVRDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O4/c1-27(2,3)14-7-13-11-31-35(26(39)22(13)19(29)8-14)23-17(12-36)15(5-6-30-23)20-10-21(25(38)34(4)33-20)32-24(37)16-9-18(16)28/h5-8,10-11,16,18,36H,9,12H2,1-4H3,(H,32,37).

What are the key properties of N-[6-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methyl-3-oxopyridazin-4-yl]-2-fluorocyclopropane-1-carboxamide?

N-[6-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methyl-3-oxopyridazin-4-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 536.54 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methyl-3-oxopyridazin-4-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 123395930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).