(1R,8R)-5-(2,6-difluorophenyl)-1-[6-methoxy-2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C27H27F2N7O3S — CID 139432477

About (1R,8R)-5-(2,6-difluorophenyl)-1-[6-methoxy-2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

(1R,8R)-5-(2,6-difluorophenyl)-1-[6-methoxy-2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 139432477) has the molecular formula C27H27F2N7O3S and a molecular weight of 567.62 g/mol. Its IUPAC name is (1R,8R)-5-(2,6-difluorophenyl)-1-[6-methoxy-2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

• Compound Name: (1R,8R)-5-(2,6-difluorophenyl)-1-[6-methoxy-2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• PubChem CID: 139432477
• Molecular Formula: C27H27F2N7O3S
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.19
• IUPAC Name: (1R,8R)-5-(2,6-difluorophenyl)-1-[6-methoxy-2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• SMILES: COc1cc([C@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)nc(-n2cnc(CCS(C)(=O)=O)n2)n1
• InChI: InChI=1S/C27H27F2N7O3S/c1-26(2)16-8-10-27(26,24-15(16)12-19(33-34-24)23-17(28)6-5-7-18(23)29)20-13-22(39-3)32-25(31-20)36-14-30-21(35-36)9-11-40(4,37)38/h5-7,12-14,16H,8-11H2,1-4H3/t16-,27+/m0/s1
• InChIKey: CPRLDTGBWTZMFV-RKOGDMNLSA-N
• XLogP: 3.59
• TPSA: 125.64 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1R,8R)-5-(2,6-difluorophenyl)-1-[6-methoxy-2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 139432477) is (1R,8R)-5-(2,6-difluorophenyl)-1-[6-methoxy-2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

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

The canonical SMILES for (1R,8R)-5-(2,6-difluorophenyl)-1-[6-methoxy-2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is COc1cc([C@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)nc(-n2cnc(CCS(C)(=O)=O)n2)n1.

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

The InChIKey is CPRLDTGBWTZMFV-RKOGDMNLSA-N. The full InChI is InChI=1S/C27H27F2N7O3S/c1-26(2)16-8-10-27(26,24-15(16)12-19(33-34-24)23-17(28)6-5-7-18(23)29)20-13-22(39-3)32-25(31-20)36-14-30-21(35-36)9-11-40(4,37)38/h5-7,12-14,16H,8-11H2,1-4H3/t16-,27+/m0/s1.

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

(1R,8R)-5-(2,6-difluorophenyl)-1-[6-methoxy-2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 567.62 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R)-5-(2,6-difluorophenyl)-1-[6-methoxy-2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 139432477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).