[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-[3-[1-(3-fluorophenyl)triazol-4-yl]azetidin-1-yl]methanone

C22H17F3N6O2 — CID 166358212

IUPAC[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-[3-[1-(3-fluorophenyl)triazol-4-yl]azetidin-1-yl]methanone
SMILESO=C(c1cn[nH]c1-c1cccc(OC(F)F)c1)N1CC(c2cn(-c3cccc(F)c3)nn2)C1
InChIInChI=1S/C22H17F3N6O2/c23-15-4-2-5-16(8-15)31-12-19(27-29-31)14-10-30(11-14)21(32)18-9-26-28-20(18)13-3-1-6-17(7-13)33-22(24)25/h1-9,12,14,22H,10-11H2,(H,26,28)
InChIKeyXAOGYGGOBOONNK-UHFFFAOYSA-N
MW454.41 g/mol
LogP3.64
Rot. Bonds6

About [5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-[3-[1-(3-fluorophenyl)triazol-4-yl]azetidin-1-yl]methanone

[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-[3-[1-(3-fluorophenyl)triazol-4-yl]azetidin-1-yl]methanone (PubChem CID 166358212) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is [5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-[3-[1-(3-fluorophenyl)triazol-4-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-[3-[1-(3-fluorophenyl)triazol-4-yl]azetidin-1-yl]methanone
PubChem CID166358212
Molecular FormulaC22H17F3N6O2
Molecular Weight454.41 g/mol
Exact Mass454.14
IUPAC Name[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-[3-[1-(3-fluorophenyl)triazol-4-yl]azetidin-1-yl]methanone
SMILESO=C(c1cn[nH]c1-c1cccc(OC(F)F)c1)N1CC(c2cn(-c3cccc(F)c3)nn2)C1
InChIInChI=1S/C22H17F3N6O2/c23-15-4-2-5-16(8-15)31-12-19(27-29-31)14-10-30(11-14)21(32)18-9-26-28-20(18)13-3-1-6-17(7-13)33-22(24)25/h1-9,12,14,22H,10-11H2,(H,26,28)
InChIKeyXAOGYGGOBOONNK-UHFFFAOYSA-N
XLogP3.64
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-[3-[1-(3-fluorophenyl)triazol-4-yl]azetidin-1-yl]methanone?
The IUPAC name of [5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-[3-[1-(3-fluorophenyl)triazol-4-yl]azetidin-1-yl]methanone (CID 166358212) is [5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-[3-[1-(3-fluorophenyl)triazol-4-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-[3-[1-(3-fluorophenyl)triazol-4-yl]azetidin-1-yl]methanone?
The canonical SMILES for [5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-[3-[1-(3-fluorophenyl)triazol-4-yl]azetidin-1-yl]methanone is O=C(c1cn[nH]c1-c1cccc(OC(F)F)c1)N1CC(c2cn(-c3cccc(F)c3)nn2)C1.
What is the InChIKey of [5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-[3-[1-(3-fluorophenyl)triazol-4-yl]azetidin-1-yl]methanone?
The InChIKey is XAOGYGGOBOONNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2/c23-15-4-2-5-16(8-15)31-12-19(27-29-31)14-10-30(11-14)21(32)18-9-26-28-20(18)13-3-1-6-17(7-13)33-22(24)25/h1-9,12,14,22H,10-11H2,(H,26,28).
What are the key properties of [5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-[3-[1-(3-fluorophenyl)triazol-4-yl]azetidin-1-yl]methanone?
[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-[3-[1-(3-fluorophenyl)triazol-4-yl]azetidin-1-yl]methanone has a molecular weight of 454.41 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-[3-[1-(3-fluorophenyl)triazol-4-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 166358212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).