6-(3,5-difluorophenyl)-2-[[3-[5-[(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)oxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one

C30H27F2N5O2 — CID 71039079

About 6-(3,5-difluorophenyl)-2-[[3-[5-[(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)oxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one

6-(3,5-difluorophenyl)-2-[[3-[5-[(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)oxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one (PubChem CID 71039079) has the molecular formula C30H27F2N5O2 and a molecular weight of 527.58 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)-2-[[3-[5-[(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)oxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-(3,5-difluorophenyl)-2-[[3-[5-[(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)oxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
• PubChem CID: 71039079
• Molecular Formula: C30H27F2N5O2
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.21
• IUPAC Name: 6-(3,5-difluorophenyl)-2-[[3-[5-[(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)oxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
• SMILES: CN1C2CCC23CC(Oc2cnc(-c4cccc(Cn5nc(-c6cc(F)cc(F)c6)ccc5=O)c4)nc2)CC13
• InChI: InChI=1S/C30H27F2N5O2/c1-36-26-7-8-30(26)14-23(13-27(30)36)39-24-15-33-29(34-16-24)19-4-2-3-18(9-19)17-37-28(38)6-5-25(35-37)20-10-21(31)12-22(32)11-20/h2-6,9-12,15-16,23,26-27H,7-8,13-14,17H2,1H3
• InChIKey: NGQJAUJRLZLWQJ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 73.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluorophenyl)-2-[[3-[5-[(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)oxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?

The IUPAC name of 6-(3,5-difluorophenyl)-2-[[3-[5-[(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)oxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one (CID 71039079) is 6-(3,5-difluorophenyl)-2-[[3-[5-[(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)oxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one.

What is the SMILES notation for 6-(3,5-difluorophenyl)-2-[[3-[5-[(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)oxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?

The canonical SMILES for 6-(3,5-difluorophenyl)-2-[[3-[5-[(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)oxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one is CN1C2CCC23CC(Oc2cnc(-c4cccc(Cn5nc(-c6cc(F)cc(F)c6)ccc5=O)c4)nc2)CC13.

What is the InChIKey of 6-(3,5-difluorophenyl)-2-[[3-[5-[(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)oxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?

The InChIKey is NGQJAUJRLZLWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O2/c1-36-26-7-8-30(26)14-23(13-27(30)36)39-24-15-33-29(34-16-24)19-4-2-3-18(9-19)17-37-28(38)6-5-25(35-37)20-10-21(31)12-22(32)11-20/h2-6,9-12,15-16,23,26-27H,7-8,13-14,17H2,1H3.

What are the key properties of 6-(3,5-difluorophenyl)-2-[[3-[5-[(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)oxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?

6-(3,5-difluorophenyl)-2-[[3-[5-[(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)oxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one has a molecular weight of 527.58 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,5-difluorophenyl)-2-[[3-[5-[(5-methyl-5-azatricyclo[4.3.0.01,4]nonan-8-yl)oxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 71039079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).