(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone

C23H20F4N6O — CID 175896503

About (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone

(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 175896503) has the molecular formula C23H20F4N6O and a molecular weight of 472.45 g/mol. Its IUPAC name is (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

• Compound Name: (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• PubChem CID: 175896503
• Molecular Formula: C23H20F4N6O
• Molecular Weight: 472.45 g/mol
• Exact Mass: 472.16
• IUPAC Name: (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• SMILES: O=C(c1cccc(F)c1-c1ncccn1)N1CC2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
• InChI: InChI=1S/C23H20F4N6O/c24-15-4-1-3-14(20(15)21-28-7-2-8-29-21)22(34)33-12-13-5-6-17(33)16(9-13)32-19-11-30-18(10-31-19)23(25,26)27/h1-4,7-8,10-11,13,16-17H,5-6,9,12H2,(H,31,32)/t13?,16-,17+/m1/s1
• InChIKey: MMQWRPHCRRKBLG-IIZJFRANSA-N
• XLogP: 4.20
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.45
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 175896503) is (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

What is the SMILES notation for (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The canonical SMILES for (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone is O=C(c1cccc(F)c1-c1ncccn1)N1CC2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2.

What is the InChIKey of (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The InChIKey is MMQWRPHCRRKBLG-IIZJFRANSA-N. The full InChI is InChI=1S/C23H20F4N6O/c24-15-4-1-3-14(20(15)21-28-7-2-8-29-21)22(34)33-12-13-5-6-17(33)16(9-13)32-19-11-30-18(10-31-19)23(25,26)27/h1-4,7-8,10-11,13,16-17H,5-6,9,12H2,(H,31,32)/t13?,16-,17+/m1/s1.

What are the key properties of (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 472.45 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 175896503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).