[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone

C25H30F3N5O3 — CID 169104388

About [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone

[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone (PubChem CID 169104388) has the molecular formula C25H30F3N5O3 and a molecular weight of 505.54 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone
• PubChem CID: 169104388
• Molecular Formula: C25H30F3N5O3
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.23
• IUPAC Name: [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone
• SMILES: CC(C)(Oc1ccc(C2CN(C(=O)N3CC4(CC(c5nc(C6(O)CC6)n[nH]5)C4)C3)C2)cc1)C(F)(F)F
• InChI: InChI=1S/C25H30F3N5O3/c1-22(2,25(26,27)28)36-18-5-3-15(4-6-18)17-11-32(12-17)21(34)33-13-23(14-33)9-16(10-23)19-29-20(31-30-19)24(35)7-8-24/h3-6,16-17,35H,7-14H2,1-2H3,(H,29,30,31)
• InChIKey: FVTYQQFRYPGJOO-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 94.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone?

The IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone (CID 169104388) is [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone.

What is the SMILES notation for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone?

The canonical SMILES for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone is CC(C)(Oc1ccc(C2CN(C(=O)N3CC4(CC(c5nc(C6(O)CC6)n[nH]5)C4)C3)C2)cc1)C(F)(F)F.

What is the InChIKey of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone?

The InChIKey is FVTYQQFRYPGJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O3/c1-22(2,25(26,27)28)36-18-5-3-15(4-6-18)17-11-32(12-17)21(34)33-13-23(14-33)9-16(10-23)19-29-20(31-30-19)24(35)7-8-24/h3-6,16-17,35H,7-14H2,1-2H3,(H,29,30,31).

What are the key properties of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone?

[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone has a molecular weight of 505.54 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 169104388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).