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

C31H30FN3O2 — CID 122432427

IUPAC5-[2-fluoro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one
SMILESCC(C)Cc1nn(C)c(=O)c2c(-c3cc(CO)ccc3F)n(Cc3ccc(-c4ccccc4)cc3)cc12
InChIInChI=1S/C31H30FN3O2/c1-20(2)15-28-26-18-35(17-21-9-12-24(13-10-21)23-7-5-4-6-8-23)30(29(26)31(37)34(3)33-28)25-16-22(19-36)11-14-27(25)32/h4-14,16,18,20,36H,15,17,19H2,1-3H3
InChIKeyZTMZHRHYRVRAQA-UHFFFAOYSA-N
MW495.60 g/mol
LogP5.95
Rot. Bonds7

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

5-[2-fluoro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 122432427) has the molecular formula C31H30FN3O2 and a molecular weight of 495.60 g/mol. Its IUPAC name is 5-[2-fluoro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[2-fluoro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one
PubChem CID122432427
Molecular FormulaC31H30FN3O2
Molecular Weight495.60 g/mol
Exact Mass495.23
IUPAC Name5-[2-fluoro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one
SMILESCC(C)Cc1nn(C)c(=O)c2c(-c3cc(CO)ccc3F)n(Cc3ccc(-c4ccccc4)cc3)cc12
InChIInChI=1S/C31H30FN3O2/c1-20(2)15-28-26-18-35(17-21-9-12-24(13-10-21)23-7-5-4-6-8-23)30(29(26)31(37)34(3)33-28)25-16-22(19-36)11-14-27(25)32/h4-14,16,18,20,36H,15,17,19H2,1-3H3
InChIKeyZTMZHRHYRVRAQA-UHFFFAOYSA-N
XLogP5.95
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 45
CID 122424216
US10329303, Example 28
CID 122424229
US10329303, Example 44
CID 122424232
US10329303, Example 35
CID 122424259
US10329303, Example 40
CID 122424337
US10329303, Example 27
CID 122424339
US10329303, Example 29
CID 122424410
US10329303, Example 34
CID 122424253
US10329303, Example 43
CID 122424215
US10329303, Example 32
CID 122424224
US10329303, Example 30
CID 122424345

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 5-[2-fluoro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one (CID 122432427) is 5-[2-fluoro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 5-[2-fluoro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 5-[2-fluoro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one is CC(C)Cc1nn(C)c(=O)c2c(-c3cc(CO)ccc3F)n(Cc3ccc(-c4ccccc4)cc3)cc12.
What is the InChIKey of 5-[2-fluoro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is ZTMZHRHYRVRAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O2/c1-20(2)15-28-26-18-35(17-21-9-12-24(13-10-21)23-7-5-4-6-8-23)30(29(26)31(37)34(3)33-28)25-16-22(19-36)11-14-27(25)32/h4-14,16,18,20,36H,15,17,19H2,1-3H3.
What are the key properties of 5-[2-fluoro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one?
5-[2-fluoro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 495.60 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-[(4-phenylphenyl)methyl]pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 122432427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).