5-[2,4-difluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one

C29H27F2N3O2 — CID 122424339

IUPAC5-[2,4-difluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCC(C)Cc1nn(C)c(=O)c2c(-c3ccc(F)c(CO)c3F)n(Cc3cccc4ccccc34)cc12
InChIInChI=1S/C29H27F2N3O2/c1-17(2)13-25-22-15-34(14-19-9-6-8-18-7-4-5-10-20(18)19)28(26(22)29(36)33(3)32-25)21-11-12-24(30)23(16-35)27(21)31/h4-12,15,17,35H,13-14,16H2,1-3H3
InChIKeyVVRINDLTDVAMFF-UHFFFAOYSA-N
MW487.55 g/mol
LogP5.57
Rot. Bonds6

About 5-[2,4-difluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one

5-[2,4-difluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 122424339) has the molecular formula C29H27F2N3O2 and a molecular weight of 487.55 g/mol. Its IUPAC name is 5-[2,4-difluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[2,4-difluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
PubChem CID122424339
Molecular FormulaC29H27F2N3O2
Molecular Weight487.55 g/mol
Exact Mass487.21
IUPAC Name5-[2,4-difluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCC(C)Cc1nn(C)c(=O)c2c(-c3ccc(F)c(CO)c3F)n(Cc3cccc4ccccc34)cc12
InChIInChI=1S/C29H27F2N3O2/c1-17(2)13-25-22-15-34(14-19-9-6-8-18-7-4-5-10-20(18)19)28(26(22)29(36)33(3)32-25)21-11-12-24(30)23(16-35)27(21)31/h4-12,15,17,35H,13-14,16H2,1-3H3
InChIKeyVVRINDLTDVAMFF-UHFFFAOYSA-N
XLogP5.57
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2,4-difluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one with MolForge

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Related Compounds

1-(3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-2-(hydroxymethyl)phenyl)-1H-indole-3-carboxamide
CID 71008484
US10329303, Example 28
CID 122424229
US10329303, Example 44
CID 122424232
US10329303, Example 35
CID 122424259
US10329303, Example 39
CID 122424287
US10329303, Example 40
CID 122424337
US10329303, Example 38
CID 122424366
US10329303, Example 29
CID 122424410
US10329303, Example 41
CID 122432427
US10329303, Example 34
CID 122424253
US10329303, Example 32
CID 122424224
US10329303, Example 30
CID 122424345

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-difluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 5-[2,4-difluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one (CID 122424339) is 5-[2,4-difluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 5-[2,4-difluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 5-[2,4-difluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one is CC(C)Cc1nn(C)c(=O)c2c(-c3ccc(F)c(CO)c3F)n(Cc3cccc4ccccc34)cc12.
What is the InChIKey of 5-[2,4-difluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is VVRINDLTDVAMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O2/c1-17(2)13-25-22-15-34(14-19-9-6-8-18-7-4-5-10-20(18)19)28(26(22)29(36)33(3)32-25)21-11-12-24(30)23(16-35)27(21)31/h4-12,15,17,35H,13-14,16H2,1-3H3.
What are the key properties of 5-[2,4-difluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
5-[2,4-difluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 487.55 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-difluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 122424339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).