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

C24H28FN5O3 — CID 169104273

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

[3-(3-cyclopropyl-2-fluorophenoxy)azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104273) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is [3-(3-cyclopropyl-2-fluorophenoxy)azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [3-(3-cyclopropyl-2-fluorophenoxy)azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 169104273
• Molecular Formula: C24H28FN5O3
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.22
• IUPAC Name: [3-(3-cyclopropyl-2-fluorophenoxy)azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: O=C(N1CC(Oc2cccc(C3CC3)c2F)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1
• InChI: InChI=1S/C24H28FN5O3/c25-19-17(14-4-5-14)2-1-3-18(19)33-16-10-29(11-16)22(31)30-12-23(13-30)8-15(9-23)20-26-21(28-27-20)24(32)6-7-24/h1-3,14-16,32H,4-13H2,(H,26,27,28)
• InChIKey: WKVFOBHXVNBGTE-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 94.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [3-(3-cyclopropyl-2-fluorophenoxy)azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104273) is [3-(3-cyclopropyl-2-fluorophenoxy)azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

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

The canonical SMILES for [3-(3-cyclopropyl-2-fluorophenoxy)azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC(Oc2cccc(C3CC3)c2F)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1.

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

The InChIKey is WKVFOBHXVNBGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3/c25-19-17(14-4-5-14)2-1-3-18(19)33-16-10-29(11-16)22(31)30-12-23(13-30)8-15(9-23)20-26-21(28-27-20)24(32)6-7-24/h1-3,14-16,32H,4-13H2,(H,26,27,28).

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

[3-(3-cyclopropyl-2-fluorophenoxy)azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 453.52 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-cyclopropyl-2-fluorophenoxy)azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).