5-[4-[(4-bromophenyl)methylsulfanyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one

C26H27BrF2N4O2S — CID 118350972

About 5-[4-[(4-bromophenyl)methylsulfanyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one

5-[4-[(4-bromophenyl)methylsulfanyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (PubChem CID 118350972) has the molecular formula C26H27BrF2N4O2S and a molecular weight of 577.50 g/mol. Its IUPAC name is 5-[4-[(4-bromophenyl)methylsulfanyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.

Molecular Properties

• Compound Name: 5-[4-[(4-bromophenyl)methylsulfanyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
• PubChem CID: 118350972
• Molecular Formula: C26H27BrF2N4O2S
• Molecular Weight: 577.50 g/mol
• Exact Mass: 576.10
• IUPAC Name: 5-[4-[(4-bromophenyl)methylsulfanyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
• SMILES: CC1(COc2c(N3CCN(SCc4ccc(Br)cc4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1
• InChI: InChI=1S/C26H27BrF2N4O2S/c1-26(6-7-26)17-35-24-23(15-30-33(25(24)34)22-13-20(28)12-21(29)14-22)31-8-10-32(11-9-31)36-16-18-2-4-19(27)5-3-18/h2-5,12-15H,6-11,16-17H2,1H3
• InChIKey: SQJOUZVJMSTJTD-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 50.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.50
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-bromophenyl)methylsulfanyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

The IUPAC name of 5-[4-[(4-bromophenyl)methylsulfanyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (CID 118350972) is 5-[4-[(4-bromophenyl)methylsulfanyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.

What is the SMILES notation for 5-[4-[(4-bromophenyl)methylsulfanyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

The canonical SMILES for 5-[4-[(4-bromophenyl)methylsulfanyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is CC1(COc2c(N3CCN(SCc4ccc(Br)cc4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1.

What is the InChIKey of 5-[4-[(4-bromophenyl)methylsulfanyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

The InChIKey is SQJOUZVJMSTJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrF2N4O2S/c1-26(6-7-26)17-35-24-23(15-30-33(25(24)34)22-13-20(28)12-21(29)14-22)31-8-10-32(11-9-31)36-16-18-2-4-19(27)5-3-18/h2-5,12-15H,6-11,16-17H2,1H3.

What are the key properties of 5-[4-[(4-bromophenyl)methylsulfanyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

5-[4-[(4-bromophenyl)methylsulfanyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one has a molecular weight of 577.50 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(4-bromophenyl)methylsulfanyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 118350972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).