(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1R,3S)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C23H20F4N6O — CID 118939763

About (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1R,3S)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1R,3S)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 118939763) has the molecular formula C23H20F4N6O and a molecular weight of 472.45 g/mol. Its IUPAC name is (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1R,3S)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1R,3S)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 118939763
• Molecular Formula: C23H20F4N6O
• Molecular Weight: 472.45 g/mol
• Exact Mass: 472.16
• IUPAC Name: (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1R,3S)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: C[C@H]1C2CC(Nc3cnc(C(F)(F)F)cn3)[C@@H](C2)N1C(=O)c1cccc(F)c1-c1ncccn1
• InChI: InChI=1S/C23H20F4N6O/c1-12-13-8-16(32-19-11-30-18(10-31-19)23(25,26)27)17(9-13)33(12)22(34)14-4-2-5-15(24)20(14)21-28-6-3-7-29-21/h2-7,10-13,16-17H,8-9H2,1H3,(H,31,32)/t12-,13?,16?,17+/m0/s1
• InChIKey: HRLYEEMXKRJRAL-ZJOIDMRUSA-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)-[(1R,3S)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1R,3S)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 118939763) is (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1R,3S)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

What is the SMILES notation for (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1R,3S)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The canonical SMILES for (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1R,3S)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is C[C@H]1C2CC(Nc3cnc(C(F)(F)F)cn3)[C@@H](C2)N1C(=O)c1cccc(F)c1-c1ncccn1.

What is the InChIKey of (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1R,3S)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The InChIKey is HRLYEEMXKRJRAL-ZJOIDMRUSA-N. The full InChI is InChI=1S/C23H20F4N6O/c1-12-13-8-16(32-19-11-30-18(10-31-19)23(25,26)27)17(9-13)33(12)22(34)14-4-2-5-15(24)20(14)21-28-6-3-7-29-21/h2-7,10-13,16-17H,8-9H2,1H3,(H,31,32)/t12-,13?,16?,17+/m0/s1.

What are the key properties of (3-fluoro-2-pyrimidin-2-ylphenyl)-[(1R,3S)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1R,3S)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-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)-[(1R,3S)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 118939763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).