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

C30H27F3N6O2S — CID 174202337

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

[3-[[2-(4-benzylsulfanyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 174202337) has the molecular formula C30H27F3N6O2S and a molecular weight of 592.65 g/mol. Its IUPAC name is [3-[[2-(4-benzylsulfanyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

• Compound Name: [3-[[2-(4-benzylsulfanyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
• PubChem CID: 174202337
• Molecular Formula: C30H27F3N6O2S
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.19
• IUPAC Name: [3-[[2-(4-benzylsulfanyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
• SMILES: Cc1nn(-c2cc(OC3CN(C(=O)N4N=CCC4c4cc(F)cc(F)c4)C3)c(F)cn2)c(C)c1SCc1ccccc1
• InChI: InChI=1S/C30H27F3N6O2S/c1-18-29(42-17-20-6-4-3-5-7-20)19(2)38(36-18)28-13-27(25(33)14-34-28)41-24-15-37(16-24)30(40)39-26(8-9-35-39)21-10-22(31)12-23(32)11-21/h3-7,9-14,24,26H,8,15-17H2,1-2H3
• InChIKey: VLKJETZYLMZSAJ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 75.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [3-[[2-(4-benzylsulfanyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 174202337) is [3-[[2-(4-benzylsulfanyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.

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

The canonical SMILES for [3-[[2-(4-benzylsulfanyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is Cc1nn(-c2cc(OC3CN(C(=O)N4N=CCC4c4cc(F)cc(F)c4)C3)c(F)cn2)c(C)c1SCc1ccccc1.

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

The InChIKey is VLKJETZYLMZSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O2S/c1-18-29(42-17-20-6-4-3-5-7-20)19(2)38(36-18)28-13-27(25(33)14-34-28)41-24-15-37(16-24)30(40)39-26(8-9-35-39)21-10-22(31)12-23(32)11-21/h3-7,9-14,24,26H,8,15-17H2,1-2H3.

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

[3-[[2-(4-benzylsulfanyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 592.65 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-(4-benzylsulfanyl-3,5-dimethylpyrazol-1-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 174202337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).