(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[3-[[(2S)-5-methylidenepyrrolidin-2-yl]methylsulfonylmethyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C31H31F2N7O2S — CID 158157547

About (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[3-[[(2S)-5-methylidenepyrrolidin-2-yl]methylsulfonylmethyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[3-[[(2S)-5-methylidenepyrrolidin-2-yl]methylsulfonylmethyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 158157547) has the molecular formula C31H31F2N7O2S and a molecular weight of 603.70 g/mol. Its IUPAC name is (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[3-[[(2S)-5-methylidenepyrrolidin-2-yl]methylsulfonylmethyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

• Compound Name: (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[3-[[(2S)-5-methylidenepyrrolidin-2-yl]methylsulfonylmethyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• PubChem CID: 158157547
• Molecular Formula: C31H31F2N7O2S
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.22
• IUPAC Name: (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[3-[[(2S)-5-methylidenepyrrolidin-2-yl]methylsulfonylmethyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• SMILES: C=C1CC[C@@H](CS(=O)(=O)Cc2ncn(-c3cccc([C@@]45CC[C@@H](c6cc(-c7c(F)cccc7F)nnc64)C5(C)C)n3)n2)N1
• InChI: InChI=1S/C31H31F2N7O2S/c1-18-10-11-19(35-18)15-43(41,42)16-26-34-17-40(39-26)27-9-5-8-25(36-27)31-13-12-21(30(31,2)3)20-14-24(37-38-29(20)31)28-22(32)6-4-7-23(28)33/h4-9,14,17,19,21,35H,1,10-13,15-16H2,2-3H3/t19-,21-,31-/m0/s1
• InChIKey: IREWWGQPMRZSAR-UKMWPXLWSA-N
• XLogP: 4.78
• TPSA: 115.55 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	603.70
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[3-[[(2S)-5-methylidenepyrrolidin-2-yl]methylsulfonylmethyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The IUPAC name of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[3-[[(2S)-5-methylidenepyrrolidin-2-yl]methylsulfonylmethyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 158157547) is (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[3-[[(2S)-5-methylidenepyrrolidin-2-yl]methylsulfonylmethyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

What is the SMILES notation for (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[3-[[(2S)-5-methylidenepyrrolidin-2-yl]methylsulfonylmethyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The canonical SMILES for (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[3-[[(2S)-5-methylidenepyrrolidin-2-yl]methylsulfonylmethyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is C=C1CC[C@@H](CS(=O)(=O)Cc2ncn(-c3cccc([C@@]45CC[C@@H](c6cc(-c7c(F)cccc7F)nnc64)C5(C)C)n3)n2)N1.

What is the InChIKey of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[3-[[(2S)-5-methylidenepyrrolidin-2-yl]methylsulfonylmethyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The InChIKey is IREWWGQPMRZSAR-UKMWPXLWSA-N. The full InChI is InChI=1S/C31H31F2N7O2S/c1-18-10-11-19(35-18)15-43(41,42)16-26-34-17-40(39-26)27-9-5-8-25(36-27)31-13-12-21(30(31,2)3)20-14-24(37-38-29(20)31)28-22(32)6-4-7-23(28)33/h4-9,14,17,19,21,35H,1,10-13,15-16H2,2-3H3/t19-,21-,31-/m0/s1.

What are the key properties of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[3-[[(2S)-5-methylidenepyrrolidin-2-yl]methylsulfonylmethyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[3-[[(2S)-5-methylidenepyrrolidin-2-yl]methylsulfonylmethyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 603.70 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[3-[[(2S)-5-methylidenepyrrolidin-2-yl]methylsulfonylmethyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 158157547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).