2-[5-(3-chloro-4-fluorophenyl)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile

C25H18ClF3N6O2 — CID 176510616

About 2-[5-(3-chloro-4-fluorophenyl)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[5-(3-chloro-4-fluorophenyl)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 176510616) has the molecular formula C25H18ClF3N6O2 and a molecular weight of 526.91 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[5-(3-chloro-4-fluorophenyl)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile
• PubChem CID: 176510616
• Molecular Formula: C25H18ClF3N6O2
• Molecular Weight: 526.91 g/mol
• Exact Mass: 526.11
• IUPAC Name: 2-[5-(3-chloro-4-fluorophenyl)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile
• SMILES: N#CCn1c(N2CC(F)(C3CC3)C2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cnc3cc(F)ccn23)c1=O
• InChI: InChI=1S/C25H18ClF3N6O2/c26-17-9-14(1-4-18(17)28)21-22(32-12-25(29,13-32)15-2-3-15)34(8-6-30)24(37)35(23(21)36)20-11-31-19-10-16(27)5-7-33(19)20/h1,4-5,7,9-11,15H,2-3,8,12-13H2
• InChIKey: RSOKEAAMBNALAF-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 88.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.91
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile?

The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 176510616) is 2-[5-(3-chloro-4-fluorophenyl)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[5-(3-chloro-4-fluorophenyl)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile?

The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile is N#CCn1c(N2CC(F)(C3CC3)C2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cnc3cc(F)ccn23)c1=O.

What is the InChIKey of 2-[5-(3-chloro-4-fluorophenyl)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile?

The InChIKey is RSOKEAAMBNALAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N6O2/c26-17-9-14(1-4-18(17)28)21-22(32-12-25(29,13-32)15-2-3-15)34(8-6-30)24(37)35(23(21)36)20-11-31-19-10-16(27)5-7-33(19)20/h1,4-5,7,9-11,15H,2-3,8,12-13H2.

What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile?

2-[5-(3-chloro-4-fluorophenyl)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 526.91 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chloro-4-fluorophenyl)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).