2-[5-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyrazin-2-yl]-4-fluoro-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol

C26H26F3N5O2 — CID 167368579

About 2-[5-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyrazin-2-yl]-4-fluoro-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol

2-[5-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyrazin-2-yl]-4-fluoro-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol (PubChem CID 167368579) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is 2-[5-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyrazin-2-yl]-4-fluoro-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol.

Molecular Properties

• Compound Name: 2-[5-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyrazin-2-yl]-4-fluoro-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol
• PubChem CID: 167368579
• Molecular Formula: C26H26F3N5O2
• Molecular Weight: 497.52 g/mol
• Exact Mass: 497.20
• IUPAC Name: 2-[5-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyrazin-2-yl]-4-fluoro-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol
• SMILES: COc1cc(-c2cc(O)c(-c3cnc(N(C4CC4)C4CC5CCC(N5)C4F)cn3)cc2F)cc(F)n1
• InChI: InChI=1S/C26H26F3N5O2/c1-36-25-7-13(6-23(28)33-25)16-10-22(35)17(9-18(16)27)20-11-31-24(12-30-20)34(15-3-4-15)21-8-14-2-5-19(32-14)26(21)29/h6-7,9-12,14-15,19,21,26,32,35H,2-5,8H2,1H3
• InChIKey: VQXOVNWYJXTFBK-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 83.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.52
LogP ≤ 5	4.40
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-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyrazin-2-yl]-4-fluoro-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol?

The IUPAC name of 2-[5-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyrazin-2-yl]-4-fluoro-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol (CID 167368579) is 2-[5-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyrazin-2-yl]-4-fluoro-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol.

What is the SMILES notation for 2-[5-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyrazin-2-yl]-4-fluoro-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol?

The canonical SMILES for 2-[5-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyrazin-2-yl]-4-fluoro-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol is COc1cc(-c2cc(O)c(-c3cnc(N(C4CC4)C4CC5CCC(N5)C4F)cn3)cc2F)cc(F)n1.

What is the InChIKey of 2-[5-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyrazin-2-yl]-4-fluoro-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol?

The InChIKey is VQXOVNWYJXTFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c1-36-25-7-13(6-23(28)33-25)16-10-22(35)17(9-18(16)27)20-11-31-24(12-30-20)34(15-3-4-15)21-8-14-2-5-19(32-14)26(21)29/h6-7,9-12,14-15,19,21,26,32,35H,2-5,8H2,1H3.

What are the key properties of 2-[5-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyrazin-2-yl]-4-fluoro-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol?

2-[5-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyrazin-2-yl]-4-fluoro-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol has a molecular weight of 497.52 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyrazin-2-yl]-4-fluoro-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol is sourced from PubChem (CID 167368579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).