1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea

C20H18F5N5O3 — CID 166533028

About 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea

1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea (PubChem CID 166533028) has the molecular formula C20H18F5N5O3 and a molecular weight of 471.39 g/mol. Its IUPAC name is 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea
• PubChem CID: 166533028
• Molecular Formula: C20H18F5N5O3
• Molecular Weight: 471.39 g/mol
• Exact Mass: 471.13
• IUPAC Name: 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea
• SMILES: Cc1c([C@@H](NC(=O)Nc2cnc(N3CC(C)(O)C3)nc2)C(F)(F)F)oc2c(F)cc(F)cc12
• InChI: InChI=1S/C20H18F5N5O3/c1-9-12-3-10(21)4-13(22)15(12)33-14(9)16(20(23,24)25)29-18(31)28-11-5-26-17(27-6-11)30-7-19(2,32)8-30/h3-6,16,32H,7-8H2,1-2H3,(H2,28,29,31)/t16-/m1/s1
• InChIKey: ANUFISKLJDOFJR-MRXNPFEDSA-N
• XLogP: 3.81
• TPSA: 103.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.39
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea?

The IUPAC name of 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea (CID 166533028) is 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea.

What is the SMILES notation for 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea?

The canonical SMILES for 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea is Cc1c([C@@H](NC(=O)Nc2cnc(N3CC(C)(O)C3)nc2)C(F)(F)F)oc2c(F)cc(F)cc12.

What is the InChIKey of 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea?

The InChIKey is ANUFISKLJDOFJR-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18F5N5O3/c1-9-12-3-10(21)4-13(22)15(12)33-14(9)16(20(23,24)25)29-18(31)28-11-5-26-17(27-6-11)30-7-19(2,32)8-30/h3-6,16,32H,7-8H2,1-2H3,(H2,28,29,31)/t16-/m1/s1.

What are the key properties of 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea?

1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea has a molecular weight of 471.39 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea is sourced from PubChem (CID 166533028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).