5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one

C26H29ClFN5O4S — CID 25069875

About 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one

5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (PubChem CID 25069875) has the molecular formula C26H29ClFN5O4S and a molecular weight of 562.07 g/mol. Its IUPAC name is 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.

Molecular Properties

• Compound Name: 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
• PubChem CID: 25069875
• Molecular Formula: C26H29ClFN5O4S
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.16
• IUPAC Name: 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
• SMILES: CC1(COc2c(N3CCN(S(=O)(=O)Cc4cc(N)ccc4F)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1
• InChI: InChI=1S/C26H29ClFN5O4S/c1-26(7-8-26)17-37-24-23(15-30-33(25(24)34)21-4-2-3-19(27)14-21)31-9-11-32(12-10-31)38(35,36)16-18-13-20(29)5-6-22(18)28/h2-6,13-15H,7-12,16-17,29H2,1H3
• InChIKey: LDKOFLYNBWQZIN-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 110.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.07
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

The IUPAC name of 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (CID 25069875) is 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.

What is the SMILES notation for 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

The canonical SMILES for 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is CC1(COc2c(N3CCN(S(=O)(=O)Cc4cc(N)ccc4F)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1.

What is the InChIKey of 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

The InChIKey is LDKOFLYNBWQZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O4S/c1-26(7-8-26)17-37-24-23(15-30-33(25(24)34)21-4-2-3-19(27)14-21)31-9-11-32(12-10-31)38(35,36)16-18-13-20(29)5-6-22(18)28/h2-6,13-15H,7-12,16-17,29H2,1H3.

What are the key properties of 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one has a molecular weight of 562.07 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(5-amino-2-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 25069875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).