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

C21H21F3N8O — CID 118951302

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

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(3S,4S,6R)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 118951302) has the molecular formula C21H21F3N8O and a molecular weight of 458.45 g/mol. Its IUPAC name is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(3S,4S,6R)-3-methyl-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]-[(3S,4S,6R)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 118951302
• Molecular Formula: C21H21F3N8O
• Molecular Weight: 458.45 g/mol
• Exact Mass: 458.18
• IUPAC Name: [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(3S,4S,6R)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2C3C[C@H](C[C@H]3Nc3cnc(C(F)(F)F)cn3)[C@@H]2C)n1
• InChI: InChI=1S/C21H21F3N8O/c1-11-3-4-15(32-27-5-6-28-32)19(29-11)20(33)31-12(2)13-7-14(16(31)8-13)30-18-10-25-17(9-26-18)21(22,23)24/h3-6,9-10,12-14,16H,7-8H2,1-2H3,(H,26,30)/t12-,13-,14+,16?/m0/s1
• InChIKey: JJLWPYWQHAOEGC-ZNUWXHPXSA-N
• XLogP: 2.88
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.45
LogP ≤ 5	2.88
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]-[(3S,4S,6R)-3-methyl-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]-[(3S,4S,6R)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 118951302) is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(3S,4S,6R)-3-methyl-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]-[(3S,4S,6R)-3-methyl-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]-[(3S,4S,6R)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C3C[C@H](C[C@H]3Nc3cnc(C(F)(F)F)cn3)[C@@H]2C)n1.

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

The InChIKey is JJLWPYWQHAOEGC-ZNUWXHPXSA-N. The full InChI is InChI=1S/C21H21F3N8O/c1-11-3-4-15(32-27-5-6-28-32)19(29-11)20(33)31-12(2)13-7-14(16(31)8-13)30-18-10-25-17(9-26-18)21(22,23)24/h3-6,9-10,12-14,16H,7-8H2,1-2H3,(H,26,30)/t12-,13-,14+,16?/m0/s1.

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

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(3S,4S,6R)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 458.45 g/mol, XLogP of 2.88, 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]-[(3S,4S,6R)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 118951302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).