1-[(1S)-1-(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]urea

C19H16ClF4N5O3 — CID 166532828

About 1-[(1S)-1-(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]urea

1-[(1S)-1-(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]urea (PubChem CID 166532828) has the molecular formula C19H16ClF4N5O3 and a molecular weight of 473.81 g/mol. Its IUPAC name is 1-[(1S)-1-(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]urea
• PubChem CID: 166532828
• Molecular Formula: C19H16ClF4N5O3
• Molecular Weight: 473.81 g/mol
• Exact Mass: 473.09
• IUPAC Name: 1-[(1S)-1-(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]urea
• SMILES: Cc1c([C@H](NC(=O)Nc2cnc(N3CC(O)C3)nc2)C(F)(F)F)oc2c(Cl)cc(F)cc12
• InChI: InChI=1S/C19H16ClF4N5O3/c1-8-12-2-9(21)3-13(20)15(12)32-14(8)16(19(22,23)24)28-18(31)27-10-4-25-17(26-5-10)29-6-11(30)7-29/h2-5,11,16,30H,6-7H2,1H3,(H2,27,28,31)/t16-/m0/s1
• InChIKey: LSGHFWRUVJTVCV-INIZCTEOSA-N
• XLogP: 3.93
• TPSA: 103.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.81
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]urea?

The IUPAC name of 1-[(1S)-1-(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]urea (CID 166532828) is 1-[(1S)-1-(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]urea.

What is the SMILES notation for 1-[(1S)-1-(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]urea?

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

What is the InChIKey of 1-[(1S)-1-(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]urea?

The InChIKey is LSGHFWRUVJTVCV-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16ClF4N5O3/c1-8-12-2-9(21)3-13(20)15(12)32-14(8)16(19(22,23)24)28-18(31)27-10-4-25-17(26-5-10)29-6-11(30)7-29/h2-5,11,16,30H,6-7H2,1H3,(H2,27,28,31)/t16-/m0/s1.

What are the key properties of 1-[(1S)-1-(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]urea?

1-[(1S)-1-(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]urea has a molecular weight of 473.81 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]urea is sourced from PubChem (CID 166532828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).