3-[[1-[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]-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1-methylidenethietane 1-oxide

C29H28F2N6OS — CID 159091527

About 3-[[1-[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]-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1-methylidenethietane 1-oxide

3-[[1-[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]-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1-methylidenethietane 1-oxide (PubChem CID 159091527) has the molecular formula C29H28F2N6OS and a molecular weight of 546.65 g/mol. Its IUPAC name is 3-[[1-[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]-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1-methylidenethietane 1-oxide.

Molecular Properties

• Compound Name: 3-[[1-[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]-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1-methylidenethietane 1-oxide
• PubChem CID: 159091527
• Molecular Formula: C29H28F2N6OS
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.20
• IUPAC Name: 3-[[1-[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]-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1-methylidenethietane 1-oxide
• SMILES: C=S1(=O)CC(Cc2ncn(-c3cccc([C@@]45CC[C@@H](c6cc(-c7c(F)cccc7F)nnc64)C5(C)C)n3)n2)C1
• InChI: InChI=1S/C29H28F2N6OS/c1-28(2)19-10-11-29(28,27-18(19)13-22(34-35-27)26-20(30)6-4-7-21(26)31)23-8-5-9-25(33-23)37-16-32-24(36-37)12-17-14-39(3,38)15-17/h4-9,13,16-17,19H,3,10-12,14-15H2,1-2H3/t17?,19-,29-,39?/m0/s1
• InChIKey: SNAIYFAMWSAAJQ-LKJTYSDMSA-N
• XLogP: 4.49
• TPSA: 86.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
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 3-[[1-[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]-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1-methylidenethietane 1-oxide?

The IUPAC name of 3-[[1-[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]-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1-methylidenethietane 1-oxide (CID 159091527) is 3-[[1-[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]-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1-methylidenethietane 1-oxide.

What is the SMILES notation for 3-[[1-[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]-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1-methylidenethietane 1-oxide?

The canonical SMILES for 3-[[1-[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]-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1-methylidenethietane 1-oxide is C=S1(=O)CC(Cc2ncn(-c3cccc([C@@]45CC[C@@H](c6cc(-c7c(F)cccc7F)nnc64)C5(C)C)n3)n2)C1.

What is the InChIKey of 3-[[1-[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]-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1-methylidenethietane 1-oxide?

The InChIKey is SNAIYFAMWSAAJQ-LKJTYSDMSA-N. The full InChI is InChI=1S/C29H28F2N6OS/c1-28(2)19-10-11-29(28,27-18(19)13-22(34-35-27)26-20(30)6-4-7-21(26)31)23-8-5-9-25(33-23)37-16-32-24(36-37)12-17-14-39(3,38)15-17/h4-9,13,16-17,19H,3,10-12,14-15H2,1-2H3/t17?,19-,29-,39?/m0/s1.

What are the key properties of 3-[[1-[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]-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1-methylidenethietane 1-oxide?

3-[[1-[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]-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1-methylidenethietane 1-oxide has a molecular weight of 546.65 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[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]-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1-methylidenethietane 1-oxide is sourced from PubChem (CID 159091527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).