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

C26H28FN5O2 — CID 154677000

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

2-[5-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol (PubChem CID 154677000) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[5-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol.

Molecular Properties

• Compound Name: 2-[5-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol
• PubChem CID: 154677000
• Molecular Formula: C26H28FN5O2
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.22
• IUPAC Name: 2-[5-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol
• SMILES: COc1cc(-c2ccc(-c3cnc(N(C)[C@@H]4C[C@@]5(C)C=C[C@](C)(N5)[C@@H]4F)cn3)c(O)c2)ccn1
• InChI: InChI=1S/C26H28FN5O2/c1-25-8-9-26(2,31-25)24(27)20(13-25)32(3)22-15-29-19(14-30-22)18-6-5-16(11-21(18)33)17-7-10-28-23(12-17)34-4/h5-12,14-15,20,24,31,33H,13H2,1-4H3/t20-,24-,25-,26+/m1/s1
• InChIKey: NGRFGUIFQFBOGM-FSAHKVHBSA-N
• XLogP: 4.14
• TPSA: 83.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol (CID 154677000) is 2-[5-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol.

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

The canonical SMILES for 2-[5-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol is COc1cc(-c2ccc(-c3cnc(N(C)[C@@H]4C[C@@]5(C)C=C[C@](C)(N5)[C@@H]4F)cn3)c(O)c2)ccn1.

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

The InChIKey is NGRFGUIFQFBOGM-FSAHKVHBSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-25-8-9-26(2,31-25)24(27)20(13-25)32(3)22-15-29-19(14-30-22)18-6-5-16(11-21(18)33)17-7-10-28-23(12-17)34-4/h5-12,14-15,20,24,31,33H,13H2,1-4H3/t20-,24-,25-,26+/m1/s1.

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

2-[5-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol has a molecular weight of 461.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[(1S,2R,3R,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol is sourced from PubChem (CID 154677000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).