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

C22H19F3N6O2S — CID 166857616

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

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone (PubChem CID 166857616) has the molecular formula C22H19F3N6O2S and a molecular weight of 488.50 g/mol. Its IUPAC name is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(2,4-dimethyl-1,3-thiazol-5-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-(2,4-dimethyl-1,3-thiazol-5-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone
• PubChem CID: 166857616
• Molecular Formula: C22H19F3N6O2S
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.12
• IUPAC Name: [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone
• SMILES: Cc1nc(C)c(-c2ncc(F)c(OC3CN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)C3)n2)s1
• InChI: InChI=1S/C22H19F3N6O2S/c1-11-19(34-12(2)28-11)20-26-8-17(25)21(29-20)33-16-9-30(10-16)22(32)31-18(3-4-27-31)13-5-14(23)7-15(24)6-13/h4-8,16,18H,3,9-10H2,1-2H3/t18-/m0/s1
• InChIKey: VCJFRVUPLOJMSI-SFHVURJKSA-N
• XLogP: 4.25
• TPSA: 83.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
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-[2-(2,4-dimethyl-1,3-thiazol-5-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-(2,4-dimethyl-1,3-thiazol-5-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone (CID 166857616) is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(2,4-dimethyl-1,3-thiazol-5-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-(2,4-dimethyl-1,3-thiazol-5-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-(2,4-dimethyl-1,3-thiazol-5-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone is Cc1nc(C)c(-c2ncc(F)c(OC3CN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)C3)n2)s1.

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

The InChIKey is VCJFRVUPLOJMSI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19F3N6O2S/c1-11-19(34-12(2)28-11)20-26-8-17(25)21(29-20)33-16-9-30(10-16)22(32)31-18(3-4-27-31)13-5-14(23)7-15(24)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-(2,4-dimethyl-1,3-thiazol-5-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone?

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone has a molecular weight of 488.50 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 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-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-fluoropyrimidin-4-yl]oxyazetidin-1-yl]methanone is sourced from PubChem (CID 166857616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).