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

C25H26FN5O2 — CID 135287904

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

6-[(1S,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrazine-2-carboxamide (PubChem CID 135287904) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 6-[(1S,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[(1S,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrazine-2-carboxamide
• PubChem CID: 135287904
• Molecular Formula: C25H26FN5O2
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.21
• IUPAC Name: 6-[(1S,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrazine-2-carboxamide
• SMILES: CC(O)CNC(=O)c1cncc([C@@]23CC[C@@H](c4cc(-c5ccccc5F)nnc42)C3(C)C)n1
• InChI: InChI=1S/C25H26FN5O2/c1-14(32)11-28-23(33)20-12-27-13-21(29-20)25-9-8-17(24(25,2)3)16-10-19(30-31-22(16)25)15-6-4-5-7-18(15)26/h4-7,10,12-14,17,32H,8-9,11H2,1-3H3,(H,28,33)/t14?,17-,25-/m0/s1
• InChIKey: VPCLBSYFVKKVLU-GNRATOKXSA-N
• XLogP: 3.39
• TPSA: 100.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[(1S,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrazine-2-carboxamide (CID 135287904) is 6-[(1S,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrazine-2-carboxamide.

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

The canonical SMILES for 6-[(1S,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrazine-2-carboxamide is CC(O)CNC(=O)c1cncc([C@@]23CC[C@@H](c4cc(-c5ccccc5F)nnc42)C3(C)C)n1.

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

The InChIKey is VPCLBSYFVKKVLU-GNRATOKXSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-14(32)11-28-23(33)20-12-27-13-21(29-20)25-9-8-17(24(25,2)3)16-10-19(30-31-22(16)25)15-6-4-5-7-18(15)26/h4-7,10,12-14,17,32H,8-9,11H2,1-3H3,(H,28,33)/t14?,17-,25-/m0/s1.

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

6-[(1S,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrazine-2-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrazine-2-carboxamide is sourced from PubChem (CID 135287904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).