2-[5-(3-chloro-4-fluorophenyl)-6-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-3-[6-(fluoromethoxy)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile

C21H15ClF4N6O4 — CID 176510852

About 2-[5-(3-chloro-4-fluorophenyl)-6-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-3-[6-(fluoromethoxy)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[5-(3-chloro-4-fluorophenyl)-6-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-3-[6-(fluoromethoxy)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 176510852) has the molecular formula C21H15ClF4N6O4 and a molecular weight of 526.83 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-6-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-3-[6-(fluoromethoxy)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[5-(3-chloro-4-fluorophenyl)-6-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-3-[6-(fluoromethoxy)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
• PubChem CID: 176510852
• Molecular Formula: C21H15ClF4N6O4
• Molecular Weight: 526.83 g/mol
• Exact Mass: 526.08
• IUPAC Name: 2-[5-(3-chloro-4-fluorophenyl)-6-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-3-[6-(fluoromethoxy)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
• SMILES: N#CCn1c(N2CC(O)(C(F)F)C2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(OCF)n2)c1=O
• InChI: InChI=1S/C21H15ClF4N6O4/c22-12-5-11(1-2-13(12)24)16-17(30-8-21(35,9-30)19(25)26)31(4-3-27)20(34)32(18(16)33)14-6-28-7-15(29-14)36-10-23/h1-2,5-7,19,35H,4,8-10H2
• InChIKey: VHQLUESDTSSUMK-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 126.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.83
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-6-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-3-[6-(fluoromethoxy)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?

The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-6-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-3-[6-(fluoromethoxy)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 176510852) is 2-[5-(3-chloro-4-fluorophenyl)-6-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-3-[6-(fluoromethoxy)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[5-(3-chloro-4-fluorophenyl)-6-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-3-[6-(fluoromethoxy)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?

The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-6-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-3-[6-(fluoromethoxy)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile is N#CCn1c(N2CC(O)(C(F)F)C2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(OCF)n2)c1=O.

What is the InChIKey of 2-[5-(3-chloro-4-fluorophenyl)-6-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-3-[6-(fluoromethoxy)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?

The InChIKey is VHQLUESDTSSUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N6O4/c22-12-5-11(1-2-13(12)24)16-17(30-8-21(35,9-30)19(25)26)31(4-3-27)20(34)32(18(16)33)14-6-28-7-15(29-14)36-10-23/h1-2,5-7,19,35H,4,8-10H2.

What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-6-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-3-[6-(fluoromethoxy)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?

2-[5-(3-chloro-4-fluorophenyl)-6-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-3-[6-(fluoromethoxy)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 526.83 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chloro-4-fluorophenyl)-6-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-3-[6-(fluoromethoxy)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).