[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(3-fluoroazetidin-1-yl)methanone

C25H26F2N8O — CID 134440464

About [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(3-fluoroazetidin-1-yl)methanone

[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(3-fluoroazetidin-1-yl)methanone (PubChem CID 134440464) has the molecular formula C25H26F2N8O and a molecular weight of 492.53 g/mol. Its IUPAC name is [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(3-fluoroazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(3-fluoroazetidin-1-yl)methanone
• PubChem CID: 134440464
• Molecular Formula: C25H26F2N8O
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.22
• IUPAC Name: [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(3-fluoroazetidin-1-yl)methanone
• SMILES: CCc1c(Nc2cc(-n3nc(C)c(C(=O)N4CC(F)C4)c3C)ncn2)nn(C)c1-c1ccc(F)cc1
• InChI: InChI=1S/C25H26F2N8O/c1-5-19-23(16-6-8-17(26)9-7-16)33(4)32-24(19)30-20-10-21(29-13-28-20)35-15(3)22(14(2)31-35)25(36)34-11-18(27)12-34/h6-10,13,18H,5,11-12H2,1-4H3,(H,28,29,30,32)
• InChIKey: CKJOFKKYXWNBCC-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 93.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(3-fluoroazetidin-1-yl)methanone?

The IUPAC name of [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(3-fluoroazetidin-1-yl)methanone (CID 134440464) is [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(3-fluoroazetidin-1-yl)methanone.

What is the SMILES notation for [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(3-fluoroazetidin-1-yl)methanone?

The canonical SMILES for [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(3-fluoroazetidin-1-yl)methanone is CCc1c(Nc2cc(-n3nc(C)c(C(=O)N4CC(F)C4)c3C)ncn2)nn(C)c1-c1ccc(F)cc1.

What is the InChIKey of [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(3-fluoroazetidin-1-yl)methanone?

The InChIKey is CKJOFKKYXWNBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8O/c1-5-19-23(16-6-8-17(26)9-7-16)33(4)32-24(19)30-20-10-21(29-13-28-20)35-15(3)22(14(2)31-35)25(36)34-11-18(27)12-34/h6-10,13,18H,5,11-12H2,1-4H3,(H,28,29,30,32).

What are the key properties of [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(3-fluoroazetidin-1-yl)methanone?

[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(3-fluoroazetidin-1-yl)methanone has a molecular weight of 492.53 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-(3-fluoroazetidin-1-yl)methanone is sourced from PubChem (CID 134440464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).