2-[5-[1-[(1R,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(4-fluoropyrazol-1-yl)phenol

C24H23F2N5O — CID 154677032

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

2-[5-[1-[(1R,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(4-fluoropyrazol-1-yl)phenol (PubChem CID 154677032) has the molecular formula C24H23F2N5O and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-[5-[1-[(1R,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(4-fluoropyrazol-1-yl)phenol.

Molecular Properties

• Compound Name: 2-[5-[1-[(1R,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(4-fluoropyrazol-1-yl)phenol
• PubChem CID: 154677032
• Molecular Formula: C24H23F2N5O
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.19
• IUPAC Name: 2-[5-[1-[(1R,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(4-fluoropyrazol-1-yl)phenol
• SMILES: C=C(c1cnc(-c2ccc(-n3cc(F)cn3)cc2O)cn1)[C@H]1C[C@]2(C)C=C[C@@](C)(N2)[C@H]1F
• InChI: InChI=1S/C24H23F2N5O/c1-14(18-9-23(2)6-7-24(3,30-23)22(18)26)19-11-28-20(12-27-19)17-5-4-16(8-21(17)32)31-13-15(25)10-29-31/h4-8,10-13,18,22,30,32H,1,9H2,2-3H3/t18-,22+,23+,24-/m1/s1
• InChIKey: QXJBEISTEXUVLQ-IBURTVSXSA-N
• XLogP: 4.22
• TPSA: 75.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-[1-[(1R,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(4-fluoropyrazol-1-yl)phenol (CID 154677032) is 2-[5-[1-[(1R,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(4-fluoropyrazol-1-yl)phenol.

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

The canonical SMILES for 2-[5-[1-[(1R,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(4-fluoropyrazol-1-yl)phenol is C=C(c1cnc(-c2ccc(-n3cc(F)cn3)cc2O)cn1)[C@H]1C[C@]2(C)C=C[C@@](C)(N2)[C@H]1F.

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

The InChIKey is QXJBEISTEXUVLQ-IBURTVSXSA-N. The full InChI is InChI=1S/C24H23F2N5O/c1-14(18-9-23(2)6-7-24(3,30-23)22(18)26)19-11-28-20(12-27-19)17-5-4-16(8-21(17)32)31-13-15(25)10-29-31/h4-8,10-13,18,22,30,32H,1,9H2,2-3H3/t18-,22+,23+,24-/m1/s1.

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

2-[5-[1-[(1R,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(4-fluoropyrazol-1-yl)phenol has a molecular weight of 435.48 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[(1R,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(4-fluoropyrazol-1-yl)phenol is sourced from PubChem (CID 154677032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).