1-[2-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

C25H27F3N8O3 — CID 166713481

About 1-[2-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

1-[2-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (PubChem CID 166713481) has the molecular formula C25H27F3N8O3 and a molecular weight of 544.54 g/mol. Its IUPAC name is 1-[2-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
• PubChem CID: 166713481
• Molecular Formula: C25H27F3N8O3
• Molecular Weight: 544.54 g/mol
• Exact Mass: 544.22
• IUPAC Name: 1-[2-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
• SMILES: CC(=O)N1CCC2(CC1)CN(c1cc(Nc3cc(OC(F)(F)F)ccn3)nc(-c3cnn(C4COC4)c3)n1)C2
• InChI: InChI=1S/C25H27F3N8O3/c1-16(37)34-6-3-24(4-7-34)14-35(15-24)22-9-21(31-20-8-19(2-5-29-20)39-25(26,27)28)32-23(33-22)17-10-30-36(11-17)18-12-38-13-18/h2,5,8-11,18H,3-4,6-7,12-15H2,1H3,(H,29,31,32,33)
• InChIKey: VGKVJHATFGTONW-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 110.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.54
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?

The IUPAC name of 1-[2-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (CID 166713481) is 1-[2-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.

What is the SMILES notation for 1-[2-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?

The canonical SMILES for 1-[2-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is CC(=O)N1CCC2(CC1)CN(c1cc(Nc3cc(OC(F)(F)F)ccn3)nc(-c3cnn(C4COC4)c3)n1)C2.

What is the InChIKey of 1-[2-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?

The InChIKey is VGKVJHATFGTONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O3/c1-16(37)34-6-3-24(4-7-34)14-35(15-24)22-9-21(31-20-8-19(2-5-29-20)39-25(26,27)28)32-23(33-22)17-10-30-36(11-17)18-12-38-13-18/h2,5,8-11,18H,3-4,6-7,12-15H2,1H3,(H,29,31,32,33).

What are the key properties of 1-[2-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?

1-[2-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone has a molecular weight of 544.54 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is sourced from PubChem (CID 166713481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).