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

C24H25F2N5O2 — CID 167368465

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

2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol (PubChem CID 167368465) has the molecular formula C24H25F2N5O2 and a molecular weight of 453.49 g/mol. Its IUPAC name is 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol.

Molecular Properties

• Compound Name: 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol
• PubChem CID: 167368465
• Molecular Formula: C24H25F2N5O2
• Molecular Weight: 453.49 g/mol
• Exact Mass: 453.20
• IUPAC Name: 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol
• SMILES: COc1cc(-c2ccc(-c3cnc(N(C)[C@@H]4C[C@H]5CC[C@H](N5)[C@@H]4F)cn3)c(O)c2)cc(F)n1
• InChI: InChI=1S/C24H25F2N5O2/c1-31(19-10-15-4-6-17(29-15)24(19)26)22-12-27-18(11-28-22)16-5-3-13(7-20(16)32)14-8-21(25)30-23(9-14)33-2/h3,5,7-9,11-12,15,17,19,24,29,32H,4,6,10H2,1-2H3/t15-,17+,19-,24+/m1/s1
• InChIKey: BCBNCUQMMJVFGA-OADNYAGASA-N
• XLogP: 3.73
• TPSA: 83.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.49
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol (CID 167368465) is 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol.

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

The canonical SMILES for 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol is COc1cc(-c2ccc(-c3cnc(N(C)[C@@H]4C[C@H]5CC[C@H](N5)[C@@H]4F)cn3)c(O)c2)cc(F)n1.

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

The InChIKey is BCBNCUQMMJVFGA-OADNYAGASA-N. The full InChI is InChI=1S/C24H25F2N5O2/c1-31(19-10-15-4-6-17(29-15)24(19)26)22-12-27-18(11-28-22)16-5-3-13(7-20(16)32)14-8-21(25)30-23(9-14)33-2/h3,5,7-9,11-12,15,17,19,24,29,32H,4,6,10H2,1-2H3/t15-,17+,19-,24+/m1/s1.

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

2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol has a molecular weight of 453.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol is sourced from PubChem (CID 167368465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).