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

C28H27F2N5O2S — CID 139432141

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

(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 139432141) has the molecular formula C28H27F2N5O2S and a molecular weight of 535.62 g/mol. Its IUPAC name is (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

• Compound Name: (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• PubChem CID: 139432141
• Molecular Formula: C28H27F2N5O2S
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.19
• IUPAC Name: (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• SMILES: CC1(C)[C@H]2CC[C@@]1(c1cccc(-c3cnn(CCS(C)(=O)=O)c3)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C28H27F2N5O2S/c1-27(2)19-10-11-28(27,26-18(19)14-23(33-34-26)25-20(29)6-4-7-21(25)30)24-9-5-8-22(32-24)17-15-31-35(16-17)12-13-38(3,36)37/h4-9,14-16,19H,10-13H2,1-3H3/t19-,28+/m0/s1
• InChIKey: WJFJKTPSTUMERJ-HMILPKGGSA-N
• XLogP: 4.93
• TPSA: 90.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 139432141) is (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-pyridinyl]-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)-11,11-dimethyl-1-[6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The canonical SMILES for (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is CC1(C)[C@H]2CC[C@@]1(c1cccc(-c3cnn(CCS(C)(=O)=O)c3)n1)c1nnc(-c3c(F)cccc3F)cc12.

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

The InChIKey is WJFJKTPSTUMERJ-HMILPKGGSA-N. The full InChI is InChI=1S/C28H27F2N5O2S/c1-27(2)19-10-11-28(27,26-18(19)14-23(33-34-26)25-20(29)6-4-7-21(25)30)24-9-5-8-22(32-24)17-15-31-35(16-17)12-13-38(3,36)37/h4-9,14-16,19H,10-13H2,1-3H3/t19-,28+/m0/s1.

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

(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 535.62 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 139432141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).