1-[8-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone

C25H26F3N7O2 — CID 166713230

About 1-[8-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone

1-[8-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone (PubChem CID 166713230) has the molecular formula C25H26F3N7O2 and a molecular weight of 513.52 g/mol. Its IUPAC name is 1-[8-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[8-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
• PubChem CID: 166713230
• Molecular Formula: C25H26F3N7O2
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.21
• IUPAC Name: 1-[8-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
• SMILES: CC(=O)N1CCC2(CCN(c3cc(Nc4cc(OC(F)(F)F)ccn4)nc(-c4cccnc4)n3)CC2)C1
• InChI: InChI=1S/C25H26F3N7O2/c1-17(36)35-12-7-24(16-35)5-10-34(11-6-24)22-14-21(32-23(33-22)18-3-2-8-29-15-18)31-20-13-19(4-9-30-20)37-25(26,27)28/h2-4,8-9,13-15H,5-7,10-12,16H2,1H3,(H,30,31,32,33)
• InChIKey: HLYJZHQNAVPWMD-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[8-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?

The IUPAC name of 1-[8-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone (CID 166713230) is 1-[8-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone.

What is the SMILES notation for 1-[8-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?

The canonical SMILES for 1-[8-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone is CC(=O)N1CCC2(CCN(c3cc(Nc4cc(OC(F)(F)F)ccn4)nc(-c4cccnc4)n3)CC2)C1.

What is the InChIKey of 1-[8-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?

The InChIKey is HLYJZHQNAVPWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O2/c1-17(36)35-12-7-24(16-35)5-10-34(11-6-24)22-14-21(32-23(33-22)18-3-2-8-29-15-18)31-20-13-19(4-9-30-20)37-25(26,27)28/h2-4,8-9,13-15H,5-7,10-12,16H2,1H3,(H,30,31,32,33).

What are the key properties of 1-[8-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?

1-[8-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 513.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[2-pyridin-3-yl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 166713230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).