[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]methanone

C24H23F3N6O2S — CID 174201739

About [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]methanone

[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]methanone (PubChem CID 174201739) has the molecular formula C24H23F3N6O2S and a molecular weight of 516.55 g/mol. Its IUPAC name is [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]methanone
• PubChem CID: 174201739
• Molecular Formula: C24H23F3N6O2S
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.16
• IUPAC Name: [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]methanone
• SMILES: CSc1c(C)nn(-c2cc(OC3CN(C(=O)N4N=CCC4c4cc(F)cc(F)c4)C3)c(F)cn2)c1C
• InChI: InChI=1S/C24H23F3N6O2S/c1-13-23(36-3)14(2)32(30-13)22-9-21(19(27)10-28-22)35-18-11-31(12-18)24(34)33-20(4-5-29-33)15-6-16(25)8-17(26)7-15/h5-10,18,20H,4,11-12H2,1-3H3
• InChIKey: WNDOJXKCOZCOQV-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 75.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]methanone?

The IUPAC name of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]methanone (CID 174201739) is [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]methanone.

What is the SMILES notation for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]methanone?

The canonical SMILES for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]methanone is CSc1c(C)nn(-c2cc(OC3CN(C(=O)N4N=CCC4c4cc(F)cc(F)c4)C3)c(F)cn2)c1C.

What is the InChIKey of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]methanone?

The InChIKey is WNDOJXKCOZCOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O2S/c1-13-23(36-3)14(2)32(30-13)22-9-21(19(27)10-28-22)35-18-11-31(12-18)24(34)33-20(4-5-29-33)15-6-16(25)8-17(26)7-15/h5-10,18,20H,4,11-12H2,1-3H3.

What are the key properties of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]methanone?

[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]methanone has a molecular weight of 516.55 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-(3,5-dimethyl-4-methylsulfanylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]methanone is sourced from PubChem (CID 174201739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).