(3-methoxyazetidin-1-yl)-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methanone

C22H20F3N5O2 — CID 118093062

About (3-methoxyazetidin-1-yl)-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methanone

(3-methoxyazetidin-1-yl)-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methanone (PubChem CID 118093062) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is (3-methoxyazetidin-1-yl)-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: (3-methoxyazetidin-1-yl)-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methanone
• PubChem CID: 118093062
• Molecular Formula: C22H20F3N5O2
• Molecular Weight: 443.43 g/mol
• Exact Mass: 443.16
• IUPAC Name: (3-methoxyazetidin-1-yl)-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methanone
• SMILES: COC1CN(C(=O)c2ccc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)cn2)C1
• InChI: InChI=1S/C22H20F3N5O2/c1-13-7-15(9-16(8-13)28-21-26-6-5-19(29-21)22(23,24)25)14-3-4-18(27-10-14)20(31)30-11-17(12-30)32-2/h3-10,17H,11-12H2,1-2H3,(H,26,28,29)
• InChIKey: KHZAQMVKOYUOOM-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.43
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3-methoxyazetidin-1-yl)-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methanone?

The IUPAC name of (3-methoxyazetidin-1-yl)-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methanone (CID 118093062) is (3-methoxyazetidin-1-yl)-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methanone.

What is the SMILES notation for (3-methoxyazetidin-1-yl)-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methanone?

The canonical SMILES for (3-methoxyazetidin-1-yl)-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methanone is COC1CN(C(=O)c2ccc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)cn2)C1.

What is the InChIKey of (3-methoxyazetidin-1-yl)-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methanone?

The InChIKey is KHZAQMVKOYUOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-13-7-15(9-16(8-13)28-21-26-6-5-19(29-21)22(23,24)25)14-3-4-18(27-10-14)20(31)30-11-17(12-30)32-2/h3-10,17H,11-12H2,1-2H3,(H,26,28,29).

What are the key properties of (3-methoxyazetidin-1-yl)-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methanone?

(3-methoxyazetidin-1-yl)-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methanone has a molecular weight of 443.43 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxyazetidin-1-yl)-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methanone is sourced from PubChem (CID 118093062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).