[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C20H19F3N8O — CID 90414851

About [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 90414851) has the molecular formula C20H19F3N8O and a molecular weight of 444.42 g/mol. Its IUPAC name is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 90414851
• Molecular Formula: C20H19F3N8O
• Molecular Weight: 444.42 g/mol
• Exact Mass: 444.16
• IUPAC Name: [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3C[C@@H](Nc4cnc(C(F)(F)F)cn4)[C@@H]2C3)n1
• InChI: InChI=1S/C20H19F3N8O/c1-11-2-3-14(31-26-4-5-27-31)18(28-11)19(32)30-10-12-6-13(15(30)7-12)29-17-9-24-16(8-25-17)20(21,22)23/h2-5,8-9,12-13,15H,6-7,10H2,1H3,(H,25,29)/t12-,13+,15-/m0/s1
• InChIKey: KDLOCZKQRNORJA-GUTXKFCHSA-N
• XLogP: 2.49
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.42
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 90414851) is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

What is the SMILES notation for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The canonical SMILES for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3C[C@@H](Nc4cnc(C(F)(F)F)cn4)[C@@H]2C3)n1.

What is the InChIKey of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The InChIKey is KDLOCZKQRNORJA-GUTXKFCHSA-N. The full InChI is InChI=1S/C20H19F3N8O/c1-11-2-3-14(31-26-4-5-27-31)18(28-11)19(32)30-10-12-6-13(15(30)7-12)29-17-9-24-16(8-25-17)20(21,22)23/h2-5,8-9,12-13,15H,6-7,10H2,1H3,(H,25,29)/t12-,13+,15-/m0/s1.

What are the key properties of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 444.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 90414851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).