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-hydroxy-2-methylpropyl)pyridine-2-carboxamide

C27H28F2N4O2 — CID 135287505

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-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)pyridine-2-carboxamide (PubChem CID 135287505) has the molecular formula C27H28F2N4O2 and a molecular weight of 478.54 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-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)pyridine-2-carboxamide
• PubChem CID: 135287505
• Molecular Formula: C27H28F2N4O2
• Molecular Weight: 478.54 g/mol
• Exact Mass: 478.22
• 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-hydroxy-2-methylpropyl)pyridine-2-carboxamide
• SMILES: CC(C)(O)CNC(=O)c1cccc([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)n1
• InChI: InChI=1S/C27H28F2N4O2/c1-25(2,35)14-30-24(34)19-9-6-10-21(31-19)27-12-11-16(26(27,3)4)15-13-20(32-33-23(15)27)22-17(28)7-5-8-18(22)29/h5-10,13,16,35H,11-12,14H2,1-4H3,(H,30,34)/t16-,27-/m0/s1
• InChIKey: SXKJYWQKUHFEQJ-OQRWROFFSA-N
• XLogP: 4.52
• TPSA: 88.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.54
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)pyridine-2-carboxamide (CID 135287505) 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-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)pyridine-2-carboxamide is CC(C)(O)CNC(=O)c1cccc([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)n1.

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-hydroxy-2-methylpropyl)pyridine-2-carboxamide?

The InChIKey is SXKJYWQKUHFEQJ-OQRWROFFSA-N. The full InChI is InChI=1S/C27H28F2N4O2/c1-25(2,35)14-30-24(34)19-9-6-10-21(31-19)27-12-11-16(26(27,3)4)15-13-20(32-33-23(15)27)22-17(28)7-5-8-18(22)29/h5-10,13,16,35H,11-12,14H2,1-4H3,(H,30,34)/t16-,27-/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-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)pyridine-2-carboxamide has a molecular weight of 478.54 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-hydroxy-2-methylpropyl)pyridine-2-carboxamide is sourced from PubChem (CID 135287505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).