4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide

C25H25FN4O3 — CID 71008267

IUPAC4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc1C(N)=O
InChIInChI=1S/C25H25FN4O3/c1-25(2,3)16-8-14-11-28-30(24(33)22(14)19(26)10-16)20-7-5-6-17(18(20)13-31)15-9-21(23(27)32)29(4)12-15/h5-12,31H,13H2,1-4H3,(H2,27,32)
InChIKeyMLWWUVRILSTUEJ-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.42
Rot. Bonds4

About 4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide

4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide (PubChem CID 71008267) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
PubChem CID71008267
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc1C(N)=O
InChIInChI=1S/C25H25FN4O3/c1-25(2,3)16-8-14-11-28-30(24(33)22(14)19(26)10-16)20-7-5-6-17(18(20)13-31)15-9-21(23(27)32)29(4)12-15/h5-12,31H,13H2,1-4H3,(H2,27,32)
InChIKeyMLWWUVRILSTUEJ-UHFFFAOYSA-N
XLogP3.42
TPSA103.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide (CID 71008267) is 4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide is Cn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc1C(N)=O.
What is the InChIKey of 4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is MLWWUVRILSTUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-25(2,3)16-8-14-11-28-30(24(33)22(14)19(26)10-16)20-7-5-6-17(18(20)13-31)15-9-21(23(27)32)29(4)12-15/h5-12,31H,13H2,1-4H3,(H2,27,32).
What are the key properties of 4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide?
4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 71008267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).