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

C20H18F3N5O — CID 118092822

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

1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-ol (PubChem CID 118092822) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-ol.

Molecular Properties

• Compound Name: 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-ol
• PubChem CID: 118092822
• Molecular Formula: C20H18F3N5O
• Molecular Weight: 401.39 g/mol
• Exact Mass: 401.15
• IUPAC Name: 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-ol
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N3CC(O)C3)nc2)c1
• InChI: InChI=1S/C20H18F3N5O/c1-12-6-14(13-2-3-18(25-9-13)28-10-16(29)11-28)8-15(7-12)26-19-24-5-4-17(27-19)20(21,22)23/h2-9,16,29H,10-11H2,1H3,(H,24,26,27)
• InChIKey: JEHSIFOCRRVSIW-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 74.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.39
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-ol (CID 118092822) is 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-ol.

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

The canonical SMILES for 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-ol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N3CC(O)C3)nc2)c1.

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

The InChIKey is JEHSIFOCRRVSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O/c1-12-6-14(13-2-3-18(25-9-13)28-10-16(29)11-28)8-15(7-12)26-19-24-5-4-17(27-19)20(21,22)23/h2-9,16,29H,10-11H2,1H3,(H,24,26,27).

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

1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-ol has a molecular weight of 401.39 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-ol is sourced from PubChem (CID 118092822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).