2-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol

C27H31F2N5O2 — CID 167368450

About 2-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol

2-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol (PubChem CID 167368450) has the molecular formula C27H31F2N5O2 and a molecular weight of 495.57 g/mol. Its IUPAC name is 2-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol.

Molecular Properties

• Compound Name: 2-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol
• PubChem CID: 167368450
• Molecular Formula: C27H31F2N5O2
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.24
• IUPAC Name: 2-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol
• SMILES: COc1cc(-c2ccc(-c3cnc(N(C)[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)cn3)c(O)c2)cc(F)n1
• InChI: InChI=1S/C27H31F2N5O2/c1-26-8-5-9-27(2,33-26)25(29)20(13-26)34(3)23-15-30-19(14-31-23)18-7-6-16(10-21(18)35)17-11-22(28)32-24(12-17)36-4/h6-7,10-12,14-15,20,25,33,35H,5,8-9,13H2,1-4H3/t20-,25-,26-,27+/m1/s1
• InChIKey: BMZSAQDWHGLGHD-WWKAFPJRSA-N
• XLogP: 4.90
• TPSA: 83.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	4.90
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,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol?

The IUPAC name of 2-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol (CID 167368450) is 2-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol.

What is the SMILES notation for 2-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol?

The canonical SMILES for 2-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol is COc1cc(-c2ccc(-c3cnc(N(C)[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)cn3)c(O)c2)cc(F)n1.

What is the InChIKey of 2-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol?

The InChIKey is BMZSAQDWHGLGHD-WWKAFPJRSA-N. The full InChI is InChI=1S/C27H31F2N5O2/c1-26-8-5-9-27(2,33-26)25(29)20(13-26)34(3)23-15-30-19(14-31-23)18-7-6-16(10-21(18)35)17-11-22(28)32-24(12-17)36-4/h6-7,10-12,14-15,20,25,33,35H,5,8-9,13H2,1-4H3/t20-,25-,26-,27+/m1/s1.

What are the key properties of 2-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol?

2-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol has a molecular weight of 495.57 g/mol, XLogP of 4.90, 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,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol is sourced from PubChem (CID 167368450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).