[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]methanone

C23H28F3N7O2 — CID 166084110

About [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]methanone

[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]methanone (PubChem CID 166084110) has the molecular formula C23H28F3N7O2 and a molecular weight of 491.52 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]methanone
• PubChem CID: 166084110
• Molecular Formula: C23H28F3N7O2
• Molecular Weight: 491.52 g/mol
• Exact Mass: 491.23
• IUPAC Name: [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]methanone
• SMILES: O=C(N1CCC(Cc2ccc(C(F)(F)F)nn2)CC1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
• InChI: InChI=1S/C23H28F3N7O2/c24-23(25,26)18-2-1-16(28-29-18)9-15-3-7-31(8-4-15)20(34)32-12-21(13-32)10-17(11-21)33-14-27-19(30-33)22(35)5-6-22/h1-2,14-15,17,35H,3-13H2
• InChIKey: XEDFCTQVUPCTLK-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.52
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]methanone?

The IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]methanone (CID 166084110) is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]methanone.

What is the SMILES notation for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]methanone?

The canonical SMILES for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]methanone is O=C(N1CCC(Cc2ccc(C(F)(F)F)nn2)CC1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1.

What is the InChIKey of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]methanone?

The InChIKey is XEDFCTQVUPCTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N7O2/c24-23(25,26)18-2-1-16(28-29-18)9-15-3-7-31(8-4-15)20(34)32-12-21(13-32)10-17(11-21)33-14-27-19(30-33)22(35)5-6-22/h1-2,14-15,17,35H,3-13H2.

What are the key properties of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]methanone?

[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 491.52 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 166084110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).