[3,4-diethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.0]hexan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone

C25H25F3N6O — CID 145041018

About [3,4-diethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.0]hexan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone

[3,4-diethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.0]hexan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone (PubChem CID 145041018) has the molecular formula C25H25F3N6O and a molecular weight of 482.51 g/mol. Its IUPAC name is [3,4-diethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.0]hexan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

• Compound Name: [3,4-diethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.0]hexan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone
• PubChem CID: 145041018
• Molecular Formula: C25H25F3N6O
• Molecular Weight: 482.51 g/mol
• Exact Mass: 482.20
• IUPAC Name: [3,4-diethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.0]hexan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone
• SMILES: CCC1N(C(=O)c2ccccc2-c2ncccn2)C2C(Nc3cnc(C(F)(F)F)cn3)CC12CC
• InChI: InChI=1S/C25H25F3N6O/c1-3-19-24(4-2)12-17(33-20-14-31-18(13-32-20)25(26,27)28)21(24)34(19)23(35)16-9-6-5-8-15(16)22-29-10-7-11-30-22/h5-11,13-14,17,19,21H,3-4,12H2,1-2H3,(H,32,33)
• InChIKey: MYMLBZSICPBAIL-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.51
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3,4-diethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.0]hexan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone?

The IUPAC name of [3,4-diethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.0]hexan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone (CID 145041018) is [3,4-diethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.0]hexan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone.

What is the SMILES notation for [3,4-diethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.0]hexan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone?

The canonical SMILES for [3,4-diethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.0]hexan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone is CCC1N(C(=O)c2ccccc2-c2ncccn2)C2C(Nc3cnc(C(F)(F)F)cn3)CC12CC.

What is the InChIKey of [3,4-diethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.0]hexan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone?

The InChIKey is MYMLBZSICPBAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O/c1-3-19-24(4-2)12-17(33-20-14-31-18(13-32-20)25(26,27)28)21(24)34(19)23(35)16-9-6-5-8-15(16)22-29-10-7-11-30-22/h5-11,13-14,17,19,21H,3-4,12H2,1-2H3,(H,32,33).

What are the key properties of [3,4-diethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.0]hexan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone?

[3,4-diethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.0]hexan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 482.51 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-diethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.0]hexan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 145041018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).