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

C29H28FN3O2 — CID 122424410

IUPAC5-[2-fluoro-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(-c3cccc(CO)c3F)n(Cc3cccc4ccccc34)cc12
InChIInChI=1S/C29H28FN3O2/c1-18(2)14-25-24-16-33(15-20-10-6-9-19-8-4-5-12-22(19)20)28(26(24)29(35)32(3)31-25)23-13-7-11-21(17-34)27(23)30/h4-13,16,18,34H,14-15,17H2,1-3H3
InChIKeyLBUZZXKIDIYWKJ-UHFFFAOYSA-N
MW469.56 g/mol
LogP5.43
Rot. Bonds6

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

5-[2-fluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 122424410) has the molecular formula C29H28FN3O2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 5-[2-fluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[2-fluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
PubChem CID122424410
Molecular FormulaC29H28FN3O2
Molecular Weight469.56 g/mol
Exact Mass469.22
IUPAC Name5-[2-fluoro-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(-c3cccc(CO)c3F)n(Cc3cccc4ccccc34)cc12
InChIInChI=1S/C29H28FN3O2/c1-18(2)14-25-24-16-33(15-20-10-6-9-19-8-4-5-12-22(19)20)28(26(24)29(35)32(3)31-25)23-13-7-11-21(17-34)27(23)30/h4-13,16,18,34H,14-15,17H2,1-3H3
InChIKeyLBUZZXKIDIYWKJ-UHFFFAOYSA-N
XLogP5.43
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-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-fluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one (CID 122424410) is 5-[2-fluoro-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-fluoro-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-fluoro-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(-c3cccc(CO)c3F)n(Cc3cccc4ccccc34)cc12.
What is the InChIKey of 5-[2-fluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is LBUZZXKIDIYWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O2/c1-18(2)14-25-24-16-33(15-20-10-6-9-19-8-4-5-12-22(19)20)28(26(24)29(35)32(3)31-25)23-13-7-11-21(17-34)27(23)30/h4-13,16,18,34H,14-15,17H2,1-3H3.
What are the key properties of 5-[2-fluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
5-[2-fluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 469.56 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 122424410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).