1-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea

C19H16F5N5O2 — CID 166532784

About 1-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea

1-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea (PubChem CID 166532784) has the molecular formula C19H16F5N5O2 and a molecular weight of 441.36 g/mol. Its IUPAC name is 1-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
• PubChem CID: 166532784
• Molecular Formula: C19H16F5N5O2
• Molecular Weight: 441.36 g/mol
• Exact Mass: 441.12
• IUPAC Name: 1-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
• SMILES: Cc1c([C@H](NC(=O)Nc2cnc(N3CC(F)C3)nc2)C(F)(F)F)oc2ccc(F)cc12
• InChI: InChI=1S/C19H16F5N5O2/c1-9-13-4-10(20)2-3-14(13)31-15(9)16(19(22,23)24)28-18(30)27-12-5-25-17(26-6-12)29-7-11(21)8-29/h2-6,11,16H,7-8H2,1H3,(H2,27,28,30)/t16-/m0/s1
• InChIKey: PHXXGVZNCNCHNL-INIZCTEOSA-N
• XLogP: 4.25
• TPSA: 83.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.36
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea?

The IUPAC name of 1-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea (CID 166532784) is 1-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea.

What is the SMILES notation for 1-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea?

The canonical SMILES for 1-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea is Cc1c([C@H](NC(=O)Nc2cnc(N3CC(F)C3)nc2)C(F)(F)F)oc2ccc(F)cc12.

What is the InChIKey of 1-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea?

The InChIKey is PHXXGVZNCNCHNL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16F5N5O2/c1-9-13-4-10(20)2-3-14(13)31-15(9)16(19(22,23)24)28-18(30)27-12-5-25-17(26-6-12)29-7-11(21)8-29/h2-6,11,16H,7-8H2,1H3,(H2,27,28,30)/t16-/m0/s1.

What are the key properties of 1-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea?

1-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea has a molecular weight of 441.36 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea is sourced from PubChem (CID 166532784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).