[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[6-(1,4-dimethylpyrazol-5-yl)-3-fluoro-2-pyridinyl]oxy]azetidin-1-yl]methanone

C23H21F3N6O2 — CID 166857448

About [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[6-(1,4-dimethylpyrazol-5-yl)-3-fluoro-2-pyridinyl]oxy]azetidin-1-yl]methanone

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[6-(1,4-dimethylpyrazol-5-yl)-3-fluoro-2-pyridinyl]oxy]azetidin-1-yl]methanone (PubChem CID 166857448) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[6-(1,4-dimethylpyrazol-5-yl)-3-fluoro-2-pyridinyl]oxy]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[6-(1,4-dimethylpyrazol-5-yl)-3-fluoro-2-pyridinyl]oxy]azetidin-1-yl]methanone
• PubChem CID: 166857448
• Molecular Formula: C23H21F3N6O2
• Molecular Weight: 470.46 g/mol
• Exact Mass: 470.17
• IUPAC Name: [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[6-(1,4-dimethylpyrazol-5-yl)-3-fluoro-2-pyridinyl]oxy]azetidin-1-yl]methanone
• SMILES: Cc1cnn(C)c1-c1ccc(F)c(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)n1
• InChI: InChI=1S/C23H21F3N6O2/c1-13-10-28-30(2)21(13)19-4-3-18(26)22(29-19)34-17-11-31(12-17)23(33)32-20(5-6-27-32)14-7-15(24)9-16(25)8-14/h3-4,6-10,17,20H,5,11-12H2,1-2H3/t20-/m0/s1
• InChIKey: CFXGIGWXIMMYSZ-FQEVSTJZSA-N
• XLogP: 3.82
• TPSA: 75.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.46
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[6-(1,4-dimethylpyrazol-5-yl)-3-fluoro-2-pyridinyl]oxy]azetidin-1-yl]methanone?

The IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[6-(1,4-dimethylpyrazol-5-yl)-3-fluoro-2-pyridinyl]oxy]azetidin-1-yl]methanone (CID 166857448) is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[6-(1,4-dimethylpyrazol-5-yl)-3-fluoro-2-pyridinyl]oxy]azetidin-1-yl]methanone.

What is the SMILES notation for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[6-(1,4-dimethylpyrazol-5-yl)-3-fluoro-2-pyridinyl]oxy]azetidin-1-yl]methanone?

The canonical SMILES for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[6-(1,4-dimethylpyrazol-5-yl)-3-fluoro-2-pyridinyl]oxy]azetidin-1-yl]methanone is Cc1cnn(C)c1-c1ccc(F)c(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)n1.

What is the InChIKey of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[6-(1,4-dimethylpyrazol-5-yl)-3-fluoro-2-pyridinyl]oxy]azetidin-1-yl]methanone?

The InChIKey is CFXGIGWXIMMYSZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-13-10-28-30(2)21(13)19-4-3-18(26)22(29-19)34-17-11-31(12-17)23(33)32-20(5-6-27-32)14-7-15(24)9-16(25)8-14/h3-4,6-10,17,20H,5,11-12H2,1-2H3/t20-/m0/s1.

What are the key properties of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[6-(1,4-dimethylpyrazol-5-yl)-3-fluoro-2-pyridinyl]oxy]azetidin-1-yl]methanone?

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[6-(1,4-dimethylpyrazol-5-yl)-3-fluoro-2-pyridinyl]oxy]azetidin-1-yl]methanone has a molecular weight of 470.46 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[6-(1,4-dimethylpyrazol-5-yl)-3-fluoro-2-pyridinyl]oxy]azetidin-1-yl]methanone is sourced from PubChem (CID 166857448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).