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

C23H21F3N6O3 — CID 166857662

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

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-4-pyridinyl]oxy]azetidin-1-yl]methanone (PubChem CID 166857662) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-4-pyridinyl]oxy]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-4-pyridinyl]oxy]azetidin-1-yl]methanone
• PubChem CID: 166857662
• Molecular Formula: C23H21F3N6O3
• Molecular Weight: 486.45 g/mol
• Exact Mass: 486.16
• IUPAC Name: [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-4-pyridinyl]oxy]azetidin-1-yl]methanone
• SMILES: Cn1nc(CO)cc1-c1cc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)c(F)cn1
• InChI: InChI=1S/C23H21F3N6O3/c1-30-21(7-16(12-33)29-30)19-8-22(18(26)9-27-19)35-17-10-31(11-17)23(34)32-20(2-3-28-32)13-4-14(24)6-15(25)5-13/h3-9,17,20,33H,2,10-12H2,1H3/t20-/m0/s1
• InChIKey: YUPCDXUIJHEZOK-FQEVSTJZSA-N
• XLogP: 3.01
• TPSA: 96.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.45
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-4-pyridinyl]oxy]azetidin-1-yl]methanone (CID 166857662) is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-4-pyridinyl]oxy]azetidin-1-yl]methanone.

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

The canonical SMILES for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-4-pyridinyl]oxy]azetidin-1-yl]methanone is Cn1nc(CO)cc1-c1cc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)c(F)cn1.

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

The InChIKey is YUPCDXUIJHEZOK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-30-21(7-16(12-33)29-30)19-8-22(18(26)9-27-19)35-17-10-31(11-17)23(34)32-20(2-3-28-32)13-4-14(24)6-15(25)5-13/h3-9,17,20,33H,2,10-12H2,1H3/t20-/m0/s1.

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

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-4-pyridinyl]oxy]azetidin-1-yl]methanone has a molecular weight of 486.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[5-fluoro-2-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-4-pyridinyl]oxy]azetidin-1-yl]methanone is sourced from PubChem (CID 166857662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).