2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpyrimidine-4-carboxamide

C23H21F2N5O — CID 135287295

About 2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpyrimidine-4-carboxamide

2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpyrimidine-4-carboxamide (PubChem CID 135287295) has the molecular formula C23H21F2N5O and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpyrimidine-4-carboxamide
• PubChem CID: 135287295
• Molecular Formula: C23H21F2N5O
• Molecular Weight: 421.45 g/mol
• Exact Mass: 421.17
• IUPAC Name: 2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpyrimidine-4-carboxamide
• SMILES: CNC(=O)c1ccnc([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)n1
• InChI: InChI=1S/C23H21F2N5O/c1-22(2)13-7-9-23(22,21-27-10-8-16(28-21)20(31)26-3)19-12(13)11-17(29-30-19)18-14(24)5-4-6-15(18)25/h4-6,8,10-11,13H,7,9H2,1-3H3,(H,26,31)/t13-,23+/m0/s1
• InChIKey: WOWDXJWHUQAQPA-ZAMGYDSWSA-N
• XLogP: 3.77
• TPSA: 80.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.45
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpyrimidine-4-carboxamide?

The IUPAC name of 2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpyrimidine-4-carboxamide (CID 135287295) is 2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpyrimidine-4-carboxamide.

What is the SMILES notation for 2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpyrimidine-4-carboxamide?

The canonical SMILES for 2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpyrimidine-4-carboxamide is CNC(=O)c1ccnc([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)n1.

What is the InChIKey of 2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpyrimidine-4-carboxamide?

The InChIKey is WOWDXJWHUQAQPA-ZAMGYDSWSA-N. The full InChI is InChI=1S/C23H21F2N5O/c1-22(2)13-7-9-23(22,21-27-10-8-16(28-21)20(31)26-3)19-12(13)11-17(29-30-19)18-14(24)5-4-6-15(18)25/h4-6,8,10-11,13H,7,9H2,1-3H3,(H,26,31)/t13-,23+/m0/s1.

What are the key properties of 2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpyrimidine-4-carboxamide?

2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpyrimidine-4-carboxamide has a molecular weight of 421.45 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 135287295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).