5-[[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]methylsulfonylmethyl]-1-methylpyrrolidin-2-one

C31H31F2N7O3S — CID 139432553

About 5-[[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]methylsulfonylmethyl]-1-methylpyrrolidin-2-one

5-[[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]methylsulfonylmethyl]-1-methylpyrrolidin-2-one (PubChem CID 139432553) has the molecular formula C31H31F2N7O3S and a molecular weight of 619.70 g/mol. Its IUPAC name is 5-[[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]methylsulfonylmethyl]-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[[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]methylsulfonylmethyl]-1-methylpyrrolidin-2-one
• PubChem CID: 139432553
• Molecular Formula: C31H31F2N7O3S
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.22
• IUPAC Name: 5-[[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]methylsulfonylmethyl]-1-methylpyrrolidin-2-one
• SMILES: CN1C(=O)CCC1CS(=O)(=O)Cc1ncn(-c2cccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1
• InChI: InChI=1S/C31H31F2N7O3S/c1-30(2)20-12-13-31(30,29-19(20)14-23(36-37-29)28-21(32)6-4-7-22(28)33)24-8-5-9-26(35-24)40-17-34-25(38-40)16-44(42,43)15-18-10-11-27(41)39(18)3/h4-9,14,17-18,20H,10-13,15-16H2,1-3H3/t18?,20-,31-/m0/s1
• InChIKey: FUEXQKPRJNGSNS-FHQDTSIGSA-N
• XLogP: 4.14
• TPSA: 123.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[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]methylsulfonylmethyl]-1-methylpyrrolidin-2-one?

The IUPAC name of 5-[[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]methylsulfonylmethyl]-1-methylpyrrolidin-2-one (CID 139432553) is 5-[[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]methylsulfonylmethyl]-1-methylpyrrolidin-2-one.

What is the SMILES notation for 5-[[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]methylsulfonylmethyl]-1-methylpyrrolidin-2-one?

The canonical SMILES for 5-[[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]methylsulfonylmethyl]-1-methylpyrrolidin-2-one is CN1C(=O)CCC1CS(=O)(=O)Cc1ncn(-c2cccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1.

What is the InChIKey of 5-[[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]methylsulfonylmethyl]-1-methylpyrrolidin-2-one?

The InChIKey is FUEXQKPRJNGSNS-FHQDTSIGSA-N. The full InChI is InChI=1S/C31H31F2N7O3S/c1-30(2)20-12-13-31(30,29-19(20)14-23(36-37-29)28-21(32)6-4-7-22(28)33)24-8-5-9-26(35-24)40-17-34-25(38-40)16-44(42,43)15-18-10-11-27(41)39(18)3/h4-9,14,17-18,20H,10-13,15-16H2,1-3H3/t18?,20-,31-/m0/s1.

What are the key properties of 5-[[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]methylsulfonylmethyl]-1-methylpyrrolidin-2-one?

5-[[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]methylsulfonylmethyl]-1-methylpyrrolidin-2-one has a molecular weight of 619.70 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[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]methylsulfonylmethyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 139432553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).