1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]propan-1-one

C21H26F3N5O2 — CID 158135152

About 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]propan-1-one

1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]propan-1-one (PubChem CID 158135152) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]propan-1-one
• PubChem CID: 158135152
• Molecular Formula: C21H26F3N5O2
• Molecular Weight: 437.47 g/mol
• Exact Mass: 437.20
• IUPAC Name: 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CC(Oc2cc(CC3CCC(F)(F)CC3)nc(-n3ccc(CF)n3)n2)C1
• InChI: InChI=1S/C21H26F3N5O2/c1-2-19(30)28-12-17(13-28)31-18-10-16(9-14-3-6-21(23,24)7-4-14)25-20(26-18)29-8-5-15(11-22)27-29/h5,8,10,14,17H,2-4,6-7,9,11-13H2,1H3
• InChIKey: FTGJPPXMVRMSCL-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.47
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]propan-1-one?

The IUPAC name of 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]propan-1-one (CID 158135152) is 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]propan-1-one.

What is the SMILES notation for 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]propan-1-one?

The canonical SMILES for 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]propan-1-one is CCC(=O)N1CC(Oc2cc(CC3CCC(F)(F)CC3)nc(-n3ccc(CF)n3)n2)C1.

What is the InChIKey of 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]propan-1-one?

The InChIKey is FTGJPPXMVRMSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c1-2-19(30)28-12-17(13-28)31-18-10-16(9-14-3-6-21(23,24)7-4-14)25-20(26-18)29-8-5-15(11-22)27-29/h5,8,10,14,17H,2-4,6-7,9,11-13H2,1H3.

What are the key properties of 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]propan-1-one?

1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]propan-1-one has a molecular weight of 437.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]propan-1-one is sourced from PubChem (CID 158135152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).