1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2,2-trifluoroethanone

C20H20F7N5O2 — CID 158944698

About 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2,2-trifluoroethanone

1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 158944698) has the molecular formula C20H20F7N5O2 and a molecular weight of 495.40 g/mol. Its IUPAC name is 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2,2-trifluoroethanone
• PubChem CID: 158944698
• Molecular Formula: C20H20F7N5O2
• Molecular Weight: 495.40 g/mol
• Exact Mass: 495.15
• IUPAC Name: 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2,2-trifluoroethanone
• SMILES: O=C(N1CC(Oc2cc(CC3CCC(F)(F)CC3)nc(-n3ccc(C(F)F)n3)n2)C1)C(F)(F)F
• InChI: InChI=1S/C20H20F7N5O2/c21-16(22)14-3-6-32(30-14)18-28-12(7-11-1-4-19(23,24)5-2-11)8-15(29-18)34-13-9-31(10-13)17(33)20(25,26)27/h3,6,8,11,13,16H,1-2,4-5,7,9-10H2
• InChIKey: JKRFUSSMVNRSJU-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.40
LogP ≤ 5	4.12
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-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2,2-trifluoroethanone (CID 158944698) is 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2,2-trifluoroethanone.

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

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

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

The InChIKey is JKRFUSSMVNRSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F7N5O2/c21-16(22)14-3-6-32(30-14)18-28-12(7-11-1-4-19(23,24)5-2-11)8-15(29-18)34-13-9-31(10-13)17(33)20(25,26)27/h3,6,8,11,13,16H,1-2,4-5,7,9-10H2.

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

1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 495.40 g/mol, XLogP of 4.12, 6 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-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 158944698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).