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

C24H26BF3N4O4 — CID 170540603

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

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidin-1-yl]methanone (PubChem CID 170540603) has the molecular formula C24H26BF3N4O4 and a molecular weight of 502.30 g/mol. Its IUPAC name is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
• PubChem CID: 170540603
• Molecular Formula: C24H26BF3N4O4
• Molecular Weight: 502.30 g/mol
• Exact Mass: 502.20
• IUPAC Name: [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
• SMILES: CC1(C)OB(c2ccc(F)c(OC3CN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)C3)n2)OC1(C)C
• InChI: InChI=1S/C24H26BF3N4O4/c1-23(2)24(3,4)36-25(35-23)20-6-5-18(28)21(30-20)34-17-12-31(13-17)22(33)32-19(7-8-29-32)14-9-15(26)11-16(27)10-14/h5-6,8-11,17,19H,7,12-13H2,1-4H3/t19-/m0/s1
• InChIKey: FBGMDBZFNDOMKA-IBGZPJMESA-N
• XLogP: 3.41
• TPSA: 76.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.30
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidin-1-yl]methanone (CID 170540603) is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidin-1-yl]methanone.

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

The canonical SMILES for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidin-1-yl]methanone is CC1(C)OB(c2ccc(F)c(OC3CN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)C3)n2)OC1(C)C.

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

The InChIKey is FBGMDBZFNDOMKA-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26BF3N4O4/c1-23(2)24(3,4)36-25(35-23)20-6-5-18(28)21(30-20)34-17-12-31(13-17)22(33)32-19(7-8-29-32)14-9-15(26)11-16(27)10-14/h5-6,8-11,17,19H,7,12-13H2,1-4H3/t19-/m0/s1.

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

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidin-1-yl]methanone has a molecular weight of 502.30 g/mol, XLogP of 3.41, 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-[[3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidin-1-yl]methanone is sourced from PubChem (CID 170540603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).