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

C29H27F2N5O2S — CID 139432512

About (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[2-(2-methylsulfonylethyl)pyrimidin-5-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-[2-(2-methylsulfonylethyl)pyrimidin-5-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 139432512) has the molecular formula C29H27F2N5O2S and a molecular weight of 547.63 g/mol. Its IUPAC name is (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[2-(2-methylsulfonylethyl)pyrimidin-5-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-[2-(2-methylsulfonylethyl)pyrimidin-5-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• PubChem CID: 139432512
• Molecular Formula: C29H27F2N5O2S
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.19
• IUPAC Name: (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[2-(2-methylsulfonylethyl)pyrimidin-5-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(-c3cnc(CCS(C)(=O)=O)nc3)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C29H27F2N5O2S/c1-28(2)19-10-12-29(28,27-18(19)14-23(35-36-27)26-20(30)6-4-7-21(26)31)24-9-5-8-22(34-24)17-15-32-25(33-16-17)11-13-39(3,37)38/h4-9,14-16,19H,10-13H2,1-3H3/t19-,29-/m0/s1
• InChIKey: WSFJILQSZBWJCK-SLQAJWMNSA-N
• XLogP: 5.06
• TPSA: 98.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[2-(2-methylsulfonylethyl)pyrimidin-5-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-[2-(2-methylsulfonylethyl)pyrimidin-5-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 139432512) is (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[2-(2-methylsulfonylethyl)pyrimidin-5-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-[2-(2-methylsulfonylethyl)pyrimidin-5-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-[2-(2-methylsulfonylethyl)pyrimidin-5-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(-c3cnc(CCS(C)(=O)=O)nc3)n1)c1nnc(-c3c(F)cccc3F)cc12.

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

The InChIKey is WSFJILQSZBWJCK-SLQAJWMNSA-N. The full InChI is InChI=1S/C29H27F2N5O2S/c1-28(2)19-10-12-29(28,27-18(19)14-23(35-36-27)26-20(30)6-4-7-21(26)31)24-9-5-8-22(34-24)17-15-32-25(33-16-17)11-13-39(3,37)38/h4-9,14-16,19H,10-13H2,1-3H3/t19-,29-/m0/s1.

What are the key properties of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[2-(2-methylsulfonylethyl)pyrimidin-5-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-[2-(2-methylsulfonylethyl)pyrimidin-5-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 547.63 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[2-(2-methylsulfonylethyl)pyrimidin-5-yl]-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 139432512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).