6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one

C27H25FN6OS — CID 134346893

About 6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one

6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one (PubChem CID 134346893) has the molecular formula C27H25FN6OS and a molecular weight of 500.60 g/mol. Its IUPAC name is 6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one
• PubChem CID: 134346893
• Molecular Formula: C27H25FN6OS
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.18
• IUPAC Name: 6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one
• SMILES: Cc1c(-c2ccc3ccsc3c2)ccc(F)c1-c1cc(Nc2cc3n(n2)CCN(C)C3)c(=O)n(C)n1
• InChI: InChI=1S/C27H25FN6OS/c1-16-20(18-5-4-17-8-11-36-24(17)12-18)6-7-21(28)26(16)22-14-23(27(35)33(3)30-22)29-25-13-19-15-32(2)9-10-34(19)31-25/h4-8,11-14H,9-10,15H2,1-3H3,(H,29,31)
• InChIKey: YALUTTIFQUOJLP-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 67.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one?

The IUPAC name of 6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one (CID 134346893) is 6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one.

What is the SMILES notation for 6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one?

The canonical SMILES for 6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one is Cc1c(-c2ccc3ccsc3c2)ccc(F)c1-c1cc(Nc2cc3n(n2)CCN(C)C3)c(=O)n(C)n1.

What is the InChIKey of 6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one?

The InChIKey is YALUTTIFQUOJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6OS/c1-16-20(18-5-4-17-8-11-36-24(17)12-18)6-7-21(28)26(16)22-14-23(27(35)33(3)30-22)29-25-13-19-15-32(2)9-10-34(19)31-25/h4-8,11-14H,9-10,15H2,1-3H3,(H,29,31).

What are the key properties of 6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one?

6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one has a molecular weight of 500.60 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one is sourced from PubChem (CID 134346893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).