(5R)-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]pyrrolidin-2-one

C30H29F2N7O3S — CID 139432119

About (5R)-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]pyrrolidin-2-one

(5R)-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]pyrrolidin-2-one (PubChem CID 139432119) has the molecular formula C30H29F2N7O3S and a molecular weight of 605.67 g/mol. Its IUPAC name is (5R)-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]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-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]pyrrolidin-2-one
• PubChem CID: 139432119
• Molecular Formula: C30H29F2N7O3S
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.20
• IUPAC Name: (5R)-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]pyrrolidin-2-one
• SMILES: CC1(C)[C@H]2CC[C@]1(c1cccc(-n3cnc(CS(=O)(=O)C[C@H]4CCC(=O)N4)n3)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C30H29F2N7O3S/c1-29(2)19-11-12-30(29,28-18(19)13-22(36-37-28)27-20(31)5-3-6-21(27)32)23-7-4-8-25(35-23)39-16-33-24(38-39)15-43(41,42)14-17-9-10-26(40)34-17/h3-8,13,16-17,19H,9-12,14-15H2,1-2H3,(H,34,40)/t17-,19+,30+/m1/s1
• InChIKey: MMHWCUBUSNKLLK-ODUWVKTISA-N
• XLogP: 3.79
• TPSA: 132.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5R)-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]pyrrolidin-2-one?

The IUPAC name of (5R)-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]pyrrolidin-2-one (CID 139432119) is (5R)-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]pyrrolidin-2-one.

What is the SMILES notation for (5R)-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]pyrrolidin-2-one?

The canonical SMILES for (5R)-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]pyrrolidin-2-one is CC1(C)[C@H]2CC[C@]1(c1cccc(-n3cnc(CS(=O)(=O)C[C@H]4CCC(=O)N4)n3)n1)c1nnc(-c3c(F)cccc3F)cc12.

What is the InChIKey of (5R)-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]pyrrolidin-2-one?

The InChIKey is MMHWCUBUSNKLLK-ODUWVKTISA-N. The full InChI is InChI=1S/C30H29F2N7O3S/c1-29(2)19-11-12-30(29,28-18(19)13-22(36-37-28)27-20(31)5-3-6-21(27)32)23-7-4-8-25(35-23)39-16-33-24(38-39)15-43(41,42)14-17-9-10-26(40)34-17/h3-8,13,16-17,19H,9-12,14-15H2,1-2H3,(H,34,40)/t17-,19+,30+/m1/s1.

What are the key properties of (5R)-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]pyrrolidin-2-one?

(5R)-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]pyrrolidin-2-one has a molecular weight of 605.67 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-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]pyrrolidin-2-one is sourced from PubChem (CID 139432119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).