6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridazin-3-amine

C27H25F2N7OS — CID 162236379

About 6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridazin-3-amine

6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridazin-3-amine (PubChem CID 162236379) has the molecular formula C27H25F2N7OS and a molecular weight of 533.61 g/mol. Its IUPAC name is 6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridazin-3-amine.

Molecular Properties

• Compound Name: 6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridazin-3-amine
• PubChem CID: 162236379
• Molecular Formula: C27H25F2N7OS
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.18
• IUPAC Name: 6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridazin-3-amine
• SMILES: C=S(C)(=O)Nc1ccc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)nn1
• InChI: InChI=1S/C27H25F2N7OS/c1-26(2)16-10-11-27(26,25-15(16)12-20(33-35-25)24-17(28)6-5-7-18(24)29)22-14-30-13-21(31-22)19-8-9-23(34-32-19)36-38(3,4)37/h5-9,12-14,16H,3,10-11H2,1-2,4H3,(H,34,36,37)/t16-,27-,38?/m0/s1
• InChIKey: RQVJNVXPRRMCOQ-GUMUVAMLSA-N
• XLogP: 4.55
• TPSA: 106.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridazin-3-amine?

The IUPAC name of 6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridazin-3-amine (CID 162236379) is 6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridazin-3-amine.

What is the SMILES notation for 6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridazin-3-amine?

The canonical SMILES for 6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridazin-3-amine is C=S(C)(=O)Nc1ccc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)nn1.

What is the InChIKey of 6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridazin-3-amine?

The InChIKey is RQVJNVXPRRMCOQ-GUMUVAMLSA-N. The full InChI is InChI=1S/C27H25F2N7OS/c1-26(2)16-10-11-27(26,25-15(16)12-20(33-35-25)24-17(28)6-5-7-18(24)29)22-14-30-13-21(31-22)19-8-9-23(34-32-19)36-38(3,4)37/h5-9,12-14,16H,3,10-11H2,1-2,4H3,(H,34,36,37)/t16-,27-,38?/m0/s1.

What are the key properties of 6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridazin-3-amine?

6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridazin-3-amine has a molecular weight of 533.61 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridazin-3-amine is sourced from PubChem (CID 162236379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).