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]-N-(2-methylsulfonylethyl)pyridine-2-carboxamide

C26H26F2N4O3S — CID 135287956

About 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]-N-(2-methylsulfonylethyl)pyridine-2-carboxamide

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]-N-(2-methylsulfonylethyl)pyridine-2-carboxamide (PubChem CID 135287956) has the molecular formula C26H26F2N4O3S and a molecular weight of 512.58 g/mol. Its IUPAC name is 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]-N-(2-methylsulfonylethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 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]-N-(2-methylsulfonylethyl)pyridine-2-carboxamide
• PubChem CID: 135287956
• Molecular Formula: C26H26F2N4O3S
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.17
• IUPAC Name: 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]-N-(2-methylsulfonylethyl)pyridine-2-carboxamide
• SMILES: CC1(C)[C@H]2CC[C@]1(c1cccc(C(=O)NCCS(C)(=O)=O)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C26H26F2N4O3S/c1-25(2)16-10-11-26(25,21-9-5-8-19(30-21)24(33)29-12-13-36(3,34)35)23-15(16)14-20(31-32-23)22-17(27)6-4-7-18(22)28/h4-9,14,16H,10-13H2,1-3H3,(H,29,33)/t16-,26-/m0/s1
• InChIKey: WJTJSMMINQTELV-QMTYFTJSSA-N
• XLogP: 3.79
• TPSA: 101.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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]-N-(2-methylsulfonylethyl)pyridine-2-carboxamide?

The IUPAC name of 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]-N-(2-methylsulfonylethyl)pyridine-2-carboxamide (CID 135287956) is 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]-N-(2-methylsulfonylethyl)pyridine-2-carboxamide.

What is the SMILES notation for 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]-N-(2-methylsulfonylethyl)pyridine-2-carboxamide?

The canonical SMILES for 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]-N-(2-methylsulfonylethyl)pyridine-2-carboxamide is CC1(C)[C@H]2CC[C@]1(c1cccc(C(=O)NCCS(C)(=O)=O)n1)c1nnc(-c3c(F)cccc3F)cc12.

What is the InChIKey of 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]-N-(2-methylsulfonylethyl)pyridine-2-carboxamide?

The InChIKey is WJTJSMMINQTELV-QMTYFTJSSA-N. The full InChI is InChI=1S/C26H26F2N4O3S/c1-25(2)16-10-11-26(25,21-9-5-8-19(30-21)24(33)29-12-13-36(3,34)35)23-15(16)14-20(31-32-23)22-17(27)6-4-7-18(22)28/h4-9,14,16H,10-13H2,1-3H3,(H,29,33)/t16-,26-/m0/s1.

What are the key properties of 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]-N-(2-methylsulfonylethyl)pyridine-2-carboxamide?

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]-N-(2-methylsulfonylethyl)pyridine-2-carboxamide has a molecular weight of 512.58 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-(2-methylsulfonylethyl)pyridine-2-carboxamide is sourced from PubChem (CID 135287956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).