[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone

C22H22F3N7O — CID 57414754

About [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 57414754) has the molecular formula C22H22F3N7O and a molecular weight of 457.46 g/mol. Its IUPAC name is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.

Molecular Properties

• Compound Name: [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
• PubChem CID: 57414754
• Molecular Formula: C22H22F3N7O
• Molecular Weight: 457.46 g/mol
• Exact Mass: 457.18
• IUPAC Name: [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CCc2cnc(C(F)(F)F)cn2)n1
• InChI: InChI=1S/C22H22F3N7O/c1-13-2-5-18(32-28-6-7-29-32)20(30-13)21(33)31-12-15-8-14(15)9-17(31)4-3-16-10-27-19(11-26-16)22(23,24)25/h2,5-7,10-11,14-15,17H,3-4,8-9,12H2,1H3/t14-,15+,17-/m1/s1
• InChIKey: WKZZYSLSBMCCAU-HLLBOEOZSA-N
• XLogP: 3.26
• TPSA: 89.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.46
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?

The IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 57414754) is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.

What is the SMILES notation for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?

The canonical SMILES for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CCc2cnc(C(F)(F)F)cn2)n1.

What is the InChIKey of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?

The InChIKey is WKZZYSLSBMCCAU-HLLBOEOZSA-N. The full InChI is InChI=1S/C22H22F3N7O/c1-13-2-5-18(32-28-6-7-29-32)20(30-13)21(33)31-12-15-8-14(15)9-17(31)4-3-16-10-27-19(11-26-16)22(23,24)25/h2,5-7,10-11,14-15,17H,3-4,8-9,12H2,1H3/t14-,15+,17-/m1/s1.

What are the key properties of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone has a molecular weight of 457.46 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is sourced from PubChem (CID 57414754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).