N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide

C28H28FN5O4 — CID 90646106

About N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide

N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide (PubChem CID 90646106) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide
• PubChem CID: 90646106
• Molecular Formula: C28H28FN5O4
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.21
• IUPAC Name: N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide
• SMILES: Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)C2CC2)c1=O
• InChI: InChI=1S/C28H28FN5O4/c1-28(2,3)18-9-16-12-31-34(27(38)23(16)21(29)11-18)24-20(14-35)19(7-8-30-24)17-10-22(26(37)33(4)13-17)32-25(36)15-5-6-15/h7-13,15,35H,5-6,14H2,1-4H3,(H,32,36)
• InChIKey: YOIJYWWCOIUFQX-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 119.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide (CID 90646106) is N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide is Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)C2CC2)c1=O.

What is the InChIKey of N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide?

The InChIKey is YOIJYWWCOIUFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O4/c1-28(2,3)18-9-16-12-31-34(27(38)23(16)21(29)11-18)24-20(14-35)19(7-8-30-24)17-10-22(26(37)33(4)13-17)32-25(36)15-5-6-15/h7-13,15,35H,5-6,14H2,1-4H3,(H,32,36).

What are the key properties of N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide?

N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide has a molecular weight of 517.56 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 90646106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).