(4S)-4-[4-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]pyrrolidin-2-one

C22H26FN5O2 — CID 167368439

About (4S)-4-[4-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]pyrrolidin-2-one

(4S)-4-[4-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]pyrrolidin-2-one (PubChem CID 167368439) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is (4S)-4-[4-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-[4-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]pyrrolidin-2-one
• PubChem CID: 167368439
• Molecular Formula: C22H26FN5O2
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.21
• IUPAC Name: (4S)-4-[4-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]pyrrolidin-2-one
• SMILES: CN(c1cnc(-c2ccc([C@H]3CNC(=O)C3)cc2O)cn1)[C@H]1CC2CCC(N2)[C@H]1F
• InChI: InChI=1S/C22H26FN5O2/c1-28(18-8-14-3-5-16(27-14)22(18)23)20-11-24-17(10-25-20)15-4-2-12(6-19(15)29)13-7-21(30)26-9-13/h2,4,6,10-11,13-14,16,18,22,27,29H,3,5,7-9H2,1H3,(H,26,30)/t13-,14?,16?,18+,22-/m1/s1
• InChIKey: AQSXXCFFRBKFTC-VHOUCJGNSA-N
• XLogP: 2.12
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]pyrrolidin-2-one?

The IUPAC name of (4S)-4-[4-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]pyrrolidin-2-one (CID 167368439) is (4S)-4-[4-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]pyrrolidin-2-one.

What is the SMILES notation for (4S)-4-[4-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]pyrrolidin-2-one?

The canonical SMILES for (4S)-4-[4-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]pyrrolidin-2-one is CN(c1cnc(-c2ccc([C@H]3CNC(=O)C3)cc2O)cn1)[C@H]1CC2CCC(N2)[C@H]1F.

What is the InChIKey of (4S)-4-[4-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]pyrrolidin-2-one?

The InChIKey is AQSXXCFFRBKFTC-VHOUCJGNSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-28(18-8-14-3-5-16(27-14)22(18)23)20-11-24-17(10-25-20)15-4-2-12(6-19(15)29)13-7-21(30)26-9-13/h2,4,6,10-11,13-14,16,18,22,27,29H,3,5,7-9H2,1H3,(H,26,30)/t13-,14?,16?,18+,22-/m1/s1.

What are the key properties of (4S)-4-[4-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]pyrrolidin-2-one?

(4S)-4-[4-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]pyrrolidin-2-one has a molecular weight of 411.48 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]pyrrolidin-2-one is sourced from PubChem (CID 167368439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).