6-(3,5-difluorophenyl)-2-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one

C28H27F2N5O2 — CID 59484948

About 6-(3,5-difluorophenyl)-2-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one

6-(3,5-difluorophenyl)-2-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one (PubChem CID 59484948) has the molecular formula C28H27F2N5O2 and a molecular weight of 503.55 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)-2-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-(3,5-difluorophenyl)-2-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
• PubChem CID: 59484948
• Molecular Formula: C28H27F2N5O2
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.21
• IUPAC Name: 6-(3,5-difluorophenyl)-2-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
• SMILES: CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cc(F)cc(F)c5)ccc4=O)c3)nc2)CC1
• InChI: InChI=1S/C28H27F2N5O2/c1-34-9-7-19(8-10-34)18-37-25-15-31-28(32-16-25)21-4-2-3-20(11-21)17-35-27(36)6-5-26(33-35)22-12-23(29)14-24(30)13-22/h2-6,11-16,19H,7-10,17-18H2,1H3
• InChIKey: TYPLUNZSQUYATP-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 73.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	4.41
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-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?

The IUPAC name of 6-(3,5-difluorophenyl)-2-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one (CID 59484948) is 6-(3,5-difluorophenyl)-2-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one.

What is the SMILES notation for 6-(3,5-difluorophenyl)-2-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?

The canonical SMILES for 6-(3,5-difluorophenyl)-2-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one is CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cc(F)cc(F)c5)ccc4=O)c3)nc2)CC1.

What is the InChIKey of 6-(3,5-difluorophenyl)-2-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?

The InChIKey is TYPLUNZSQUYATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O2/c1-34-9-7-19(8-10-34)18-37-25-15-31-28(32-16-25)21-4-2-3-20(11-21)17-35-27(36)6-5-26(33-35)22-12-23(29)14-24(30)13-22/h2-6,11-16,19H,7-10,17-18H2,1H3.

What are the key properties of 6-(3,5-difluorophenyl)-2-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?

6-(3,5-difluorophenyl)-2-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one has a molecular weight of 503.55 g/mol, XLogP of 4.41, 7 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-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 59484948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).