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

C24H24FN5O3 — CID 71008159

IUPAC4-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc1C(N)=O
InChIInChI=1S/C24H24FN5O3/c1-24(2,3)15-7-13-10-28-30(23(33)20(13)18(25)9-15)22-17(12-31)16(5-6-27-22)14-8-19(21(26)32)29(4)11-14/h5-11,31H,12H2,1-4H3,(H2,26,32)
InChIKeyUIYMABYRFIZKJY-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.81
Rot. Bonds4

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

4-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methylpyrrole-2-carboxamide (PubChem CID 71008159) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 4-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methylpyrrole-2-carboxamide
PubChem CID71008159
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name4-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc1C(N)=O
InChIInChI=1S/C24H24FN5O3/c1-24(2,3)15-7-13-10-28-30(23(33)20(13)18(25)9-15)22-17(12-31)16(5-6-27-22)14-8-19(21(26)32)29(4)11-14/h5-11,31H,12H2,1-4H3,(H2,26,32)
InChIKeyUIYMABYRFIZKJY-UHFFFAOYSA-N
XLogP2.81
TPSA116.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methylpyrrole-2-carboxamide (CID 71008159) is 4-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methylpyrrole-2-carboxamide is Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc1C(N)=O.
What is the InChIKey of 4-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is UIYMABYRFIZKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-24(2,3)15-7-13-10-28-30(23(33)20(13)18(25)9-15)22-17(12-31)16(5-6-27-22)14-8-19(21(26)32)29(4)11-14/h5-11,31H,12H2,1-4H3,(H2,26,32).
What are the key properties of 4-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methylpyrrole-2-carboxamide?
4-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 71008159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).