[3-(4-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 169104690

IUPAC[3-(4-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
SMILESO=C(N1CC(Oc2ccc(C3CC3)cc2F)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1
InChIInChI=1S/C24H28FN5O3/c25-18-7-15(14-1-2-14)3-4-19(18)33-17-10-29(11-17)22(31)30-12-23(13-30)8-16(9-23)20-26-21(28-27-20)24(32)5-6-24/h3-4,7,14,16-17,32H,1-2,5-6,8-13H2,(H,26,27,28)
InChIKeyBIDXFIVISADTFK-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.87
Rot. Bonds5

About [3-(4-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-(4-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 169104690) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is [3-(4-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-(4-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 CID169104690
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Name[3-(4-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
SMILESO=C(N1CC(Oc2ccc(C3CC3)cc2F)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1
InChIInChI=1S/C24H28FN5O3/c25-18-7-15(14-1-2-14)3-4-19(18)33-17-10-29(11-17)22(31)30-12-23(13-30)8-16(9-23)20-26-21(28-27-20)24(32)5-6-24/h3-4,7,14,16-17,32H,1-2,5-6,8-13H2,(H,26,27,28)
InChIKeyBIDXFIVISADTFK-UHFFFAOYSA-N
XLogP2.87
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-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-(4-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 169104690) is [3-(4-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-(4-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-(4-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(Oc2ccc(C3CC3)cc2F)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1.
What is the InChIKey of [3-(4-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 BIDXFIVISADTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3/c25-18-7-15(14-1-2-14)3-4-19(18)33-17-10-29(11-17)22(31)30-12-23(13-30)8-16(9-23)20-26-21(28-27-20)24(32)5-6-24/h3-4,7,14,16-17,32H,1-2,5-6,8-13H2,(H,26,27,28).
What are the key properties of [3-(4-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-(4-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-(4-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 169104690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).