2-[6-[[(1R,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol

C21H21F2N7O — CID 166580299

About 2-[6-[[(1R,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol

2-[6-[[(1R,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol (PubChem CID 166580299) has the molecular formula C21H21F2N7O and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-[6-[[(1R,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol.

Molecular Properties

• Compound Name: 2-[6-[[(1R,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
• PubChem CID: 166580299
• Molecular Formula: C21H21F2N7O
• Molecular Weight: 425.44 g/mol
• Exact Mass: 425.18
• IUPAC Name: 2-[6-[[(1R,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
• SMILES: CN(c1cnc(-c2ccc(-n3cc(F)cn3)cc2O)nn1)[C@H]1C[C@]2(C)C=CC(N2)[C@H]1F
• InChI: InChI=1S/C21H21F2N7O/c1-21-6-5-15(26-21)19(23)16(8-21)29(2)18-10-24-20(28-27-18)14-4-3-13(7-17(14)31)30-11-12(22)9-25-30/h3-7,9-11,15-16,19,26,31H,8H2,1-2H3/t15?,16-,19+,21-/m0/s1
• InChIKey: HLAWRCLCLJUTRQ-PNMGHVRBSA-N
• XLogP: 2.40
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.44
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol?

The IUPAC name of 2-[6-[[(1R,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol (CID 166580299) is 2-[6-[[(1R,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol.

What is the SMILES notation for 2-[6-[[(1R,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol?

The canonical SMILES for 2-[6-[[(1R,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol is CN(c1cnc(-c2ccc(-n3cc(F)cn3)cc2O)nn1)[C@H]1C[C@]2(C)C=CC(N2)[C@H]1F.

What is the InChIKey of 2-[6-[[(1R,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol?

The InChIKey is HLAWRCLCLJUTRQ-PNMGHVRBSA-N. The full InChI is InChI=1S/C21H21F2N7O/c1-21-6-5-15(26-21)19(23)16(8-21)29(2)18-10-24-20(28-27-18)14-4-3-13(7-17(14)31)30-11-12(22)9-25-30/h3-7,9-11,15-16,19,26,31H,8H2,1-2H3/t15?,16-,19+,21-/m0/s1.

What are the key properties of 2-[6-[[(1R,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol?

2-[6-[[(1R,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol has a molecular weight of 425.44 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1R,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol is sourced from PubChem (CID 166580299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).