2-[2-[1-(trideuteriomethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-N-[4-(trifluoromethoxy)-2-pyridinyl]acetamide

C21H21F3N6O3 — CID 172625066

About 2-[2-[1-(trideuteriomethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-N-[4-(trifluoromethoxy)-2-pyridinyl]acetamide

2-[2-[1-(trideuteriomethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-N-[4-(trifluoromethoxy)-2-pyridinyl]acetamide (PubChem CID 172625066) has the molecular formula C21H21F3N6O3 and a molecular weight of 465.45 g/mol. Its IUPAC name is 2-[2-[1-(trideuteriomethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-N-[4-(trifluoromethoxy)-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[1-(trideuteriomethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-N-[4-(trifluoromethoxy)-2-pyridinyl]acetamide
• PubChem CID: 172625066
• Molecular Formula: C21H21F3N6O3
• Molecular Weight: 465.45 g/mol
• Exact Mass: 465.18
• IUPAC Name: 2-[2-[1-(trideuteriomethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-N-[4-(trifluoromethoxy)-2-pyridinyl]acetamide
• SMILES: [2H]C([2H])([2H])n1ccn2ncc(C(=O)N3CC4(CC(CC(=O)Nc5cc(OC(F)(F)F)ccn5)C4)C3)c12
• InChI: InChI=1S/C21H21F3N6O3/c1-28-4-5-30-18(28)15(10-26-30)19(32)29-11-20(12-29)8-13(9-20)6-17(31)27-16-7-14(2-3-25-16)33-21(22,23)24/h2-5,7,10,13H,6,8-9,11-12H2,1H3,(H,25,27,31)/i1D3
• InChIKey: NKGWEIYISHPWJZ-FIBGUPNXSA-N
• XLogP: 2.85
• TPSA: 93.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.45
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(trideuteriomethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-N-[4-(trifluoromethoxy)-2-pyridinyl]acetamide?

The IUPAC name of 2-[2-[1-(trideuteriomethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-N-[4-(trifluoromethoxy)-2-pyridinyl]acetamide (CID 172625066) is 2-[2-[1-(trideuteriomethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-N-[4-(trifluoromethoxy)-2-pyridinyl]acetamide.

What is the SMILES notation for 2-[2-[1-(trideuteriomethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-N-[4-(trifluoromethoxy)-2-pyridinyl]acetamide?

The canonical SMILES for 2-[2-[1-(trideuteriomethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-N-[4-(trifluoromethoxy)-2-pyridinyl]acetamide is [2H]C([2H])([2H])n1ccn2ncc(C(=O)N3CC4(CC(CC(=O)Nc5cc(OC(F)(F)F)ccn5)C4)C3)c12.

What is the InChIKey of 2-[2-[1-(trideuteriomethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-N-[4-(trifluoromethoxy)-2-pyridinyl]acetamide?

The InChIKey is NKGWEIYISHPWJZ-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H21F3N6O3/c1-28-4-5-30-18(28)15(10-26-30)19(32)29-11-20(12-29)8-13(9-20)6-17(31)27-16-7-14(2-3-25-16)33-21(22,23)24/h2-5,7,10,13H,6,8-9,11-12H2,1H3,(H,25,27,31)/i1D3.

What are the key properties of 2-[2-[1-(trideuteriomethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-N-[4-(trifluoromethoxy)-2-pyridinyl]acetamide?

2-[2-[1-(trideuteriomethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-N-[4-(trifluoromethoxy)-2-pyridinyl]acetamide has a molecular weight of 465.45 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(trideuteriomethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-N-[4-(trifluoromethoxy)-2-pyridinyl]acetamide is sourced from PubChem (CID 172625066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).