2,2,2-trifluoro-1-[6-[2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]acetyl]-2-azaspiro[3.3]heptan-2-yl]ethanone

C22H20F3N5O2 — CID 162225541

About 2,2,2-trifluoro-1-[6-[2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]acetyl]-2-azaspiro[3.3]heptan-2-yl]ethanone

2,2,2-trifluoro-1-[6-[2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]acetyl]-2-azaspiro[3.3]heptan-2-yl]ethanone (PubChem CID 162225541) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[6-[2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]acetyl]-2-azaspiro[3.3]heptan-2-yl]ethanone.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-1-[6-[2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]acetyl]-2-azaspiro[3.3]heptan-2-yl]ethanone
• PubChem CID: 162225541
• Molecular Formula: C22H20F3N5O2
• Molecular Weight: 443.43 g/mol
• Exact Mass: 443.16
• IUPAC Name: 2,2,2-trifluoro-1-[6-[2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]acetyl]-2-azaspiro[3.3]heptan-2-yl]ethanone
• SMILES: Cn1cc(-c2ccc3cnc(CC(=O)C4CC5(C4)CN(C(=O)C(F)(F)F)C5)nc3c2)cn1
• InChI: InChI=1S/C22H20F3N5O2/c1-29-10-16(9-27-29)13-2-3-14-8-26-19(28-17(14)4-13)5-18(31)15-6-21(7-15)11-30(12-21)20(32)22(23,24)25/h2-4,8-10,15H,5-7,11-12H2,1H3
• InChIKey: ZUSBMUSGVQQCEN-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 80.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.43
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[6-[2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]acetyl]-2-azaspiro[3.3]heptan-2-yl]ethanone?

The IUPAC name of 2,2,2-trifluoro-1-[6-[2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]acetyl]-2-azaspiro[3.3]heptan-2-yl]ethanone (CID 162225541) is 2,2,2-trifluoro-1-[6-[2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]acetyl]-2-azaspiro[3.3]heptan-2-yl]ethanone.

What is the SMILES notation for 2,2,2-trifluoro-1-[6-[2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]acetyl]-2-azaspiro[3.3]heptan-2-yl]ethanone?

The canonical SMILES for 2,2,2-trifluoro-1-[6-[2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]acetyl]-2-azaspiro[3.3]heptan-2-yl]ethanone is Cn1cc(-c2ccc3cnc(CC(=O)C4CC5(C4)CN(C(=O)C(F)(F)F)C5)nc3c2)cn1.

What is the InChIKey of 2,2,2-trifluoro-1-[6-[2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]acetyl]-2-azaspiro[3.3]heptan-2-yl]ethanone?

The InChIKey is ZUSBMUSGVQQCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-29-10-16(9-27-29)13-2-3-14-8-26-19(28-17(14)4-13)5-18(31)15-6-21(7-15)11-30(12-21)20(32)22(23,24)25/h2-4,8-10,15H,5-7,11-12H2,1H3.

What are the key properties of 2,2,2-trifluoro-1-[6-[2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]acetyl]-2-azaspiro[3.3]heptan-2-yl]ethanone?

2,2,2-trifluoro-1-[6-[2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]acetyl]-2-azaspiro[3.3]heptan-2-yl]ethanone has a molecular weight of 443.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-1-[6-[2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]acetyl]-2-azaspiro[3.3]heptan-2-yl]ethanone is sourced from PubChem (CID 162225541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).