[3-methyl-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C21H20F3N7O — CID 126748060

About [3-methyl-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[3-methyl-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 126748060) has the molecular formula C21H20F3N7O and a molecular weight of 443.43 g/mol. Its IUPAC name is [3-methyl-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [3-methyl-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 126748060
• Molecular Formula: C21H20F3N7O
• Molecular Weight: 443.43 g/mol
• Exact Mass: 443.17
• IUPAC Name: [3-methyl-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: Cc1cccc(C(=O)N2C[C@H]3CC(Nc4cnc(C(F)(F)F)cn4)C2C3)c1-n1nccn1
• InChI: InChI=1S/C21H20F3N7O/c1-12-3-2-4-14(19(12)31-27-5-6-28-31)20(32)30-11-13-7-15(16(30)8-13)29-18-10-25-17(9-26-18)21(22,23)24/h2-6,9-10,13,15-16H,7-8,11H2,1H3,(H,26,29)/t13-,15?,16?/m0/s1
• InChIKey: KBOYUJJQCAMZDT-JEYLPNPQSA-N
• XLogP: 3.10
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.43
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The IUPAC name of [3-methyl-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 126748060) is [3-methyl-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

What is the SMILES notation for [3-methyl-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The canonical SMILES for [3-methyl-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is Cc1cccc(C(=O)N2C[C@H]3CC(Nc4cnc(C(F)(F)F)cn4)C2C3)c1-n1nccn1.

What is the InChIKey of [3-methyl-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The InChIKey is KBOYUJJQCAMZDT-JEYLPNPQSA-N. The full InChI is InChI=1S/C21H20F3N7O/c1-12-3-2-4-14(19(12)31-27-5-6-28-31)20(32)30-11-13-7-15(16(30)8-13)29-18-10-25-17(9-26-18)21(22,23)24/h2-6,9-10,13,15-16H,7-8,11H2,1H3,(H,26,29)/t13-,15?,16?/m0/s1.

What are the key properties of [3-methyl-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

[3-methyl-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 443.43 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 126748060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).