[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone

C21H19F3N8O2 — CID 166857708

About [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone (PubChem CID 166857708) has the molecular formula C21H19F3N8O2 and a molecular weight of 472.43 g/mol. Its IUPAC name is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone
• PubChem CID: 166857708
• Molecular Formula: C21H19F3N8O2
• Molecular Weight: 472.43 g/mol
• Exact Mass: 472.16
• IUPAC Name: [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone
• SMILES: Cc1nc(C)n(-c2ncc(F)c(OC3CN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)C3)n2)n1
• InChI: InChI=1S/C21H19F3N8O2/c1-11-27-12(2)31(29-11)20-25-8-17(24)19(28-20)34-16-9-30(10-16)21(33)32-18(3-4-26-32)13-5-14(22)7-15(23)6-13/h4-8,16,18H,3,9-10H2,1-2H3/t18-/m0/s1
• InChIKey: WWQUHNBBDXKFJP-SFHVURJKSA-N
• XLogP: 2.71
• TPSA: 101.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.43
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone?

The IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone (CID 166857708) is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone.

What is the SMILES notation for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone?

The canonical SMILES for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone is Cc1nc(C)n(-c2ncc(F)c(OC3CN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)C3)n2)n1.

What is the InChIKey of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone?

The InChIKey is WWQUHNBBDXKFJP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19F3N8O2/c1-11-27-12(2)31(29-11)20-25-8-17(24)19(28-20)34-16-9-30(10-16)21(33)32-18(3-4-26-32)13-5-14(22)7-15(23)6-13/h4-8,16,18H,3,9-10H2,1-2H3/t18-/m0/s1.

What are the key properties of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone?

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone has a molecular weight of 472.43 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone is sourced from PubChem (CID 166857708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).