5-[1-(5-chloro-3-pyridinyl)-3-(cyanomethyl)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,6-dioxopyrimidin-5-yl]-2-fluorobenzonitrile

C24H16ClF3N6O2 — CID 176510813

About 5-[1-(5-chloro-3-pyridinyl)-3-(cyanomethyl)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,6-dioxopyrimidin-5-yl]-2-fluorobenzonitrile

5-[1-(5-chloro-3-pyridinyl)-3-(cyanomethyl)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,6-dioxopyrimidin-5-yl]-2-fluorobenzonitrile (PubChem CID 176510813) has the molecular formula C24H16ClF3N6O2 and a molecular weight of 512.88 g/mol. Its IUPAC name is 5-[1-(5-chloro-3-pyridinyl)-3-(cyanomethyl)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,6-dioxopyrimidin-5-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 5-[1-(5-chloro-3-pyridinyl)-3-(cyanomethyl)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,6-dioxopyrimidin-5-yl]-2-fluorobenzonitrile
• PubChem CID: 176510813
• Molecular Formula: C24H16ClF3N6O2
• Molecular Weight: 512.88 g/mol
• Exact Mass: 512.10
• IUPAC Name: 5-[1-(5-chloro-3-pyridinyl)-3-(cyanomethyl)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,6-dioxopyrimidin-5-yl]-2-fluorobenzonitrile
• SMILES: N#CCn1c(N2CC3(C2)CC(F)(F)C3)c(-c2ccc(F)c(C#N)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
• InChI: InChI=1S/C24H16ClF3N6O2/c25-16-6-17(9-31-8-16)34-21(35)19(14-1-2-18(26)15(5-14)7-30)20(33(4-3-29)22(34)36)32-12-23(13-32)10-24(27,28)11-23/h1-2,5-6,8-9H,4,10-13H2
• InChIKey: XGXDWRSGIMMWNC-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 107.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.88
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-chloro-3-pyridinyl)-3-(cyanomethyl)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,6-dioxopyrimidin-5-yl]-2-fluorobenzonitrile?

The IUPAC name of 5-[1-(5-chloro-3-pyridinyl)-3-(cyanomethyl)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,6-dioxopyrimidin-5-yl]-2-fluorobenzonitrile (CID 176510813) is 5-[1-(5-chloro-3-pyridinyl)-3-(cyanomethyl)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,6-dioxopyrimidin-5-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 5-[1-(5-chloro-3-pyridinyl)-3-(cyanomethyl)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,6-dioxopyrimidin-5-yl]-2-fluorobenzonitrile?

The canonical SMILES for 5-[1-(5-chloro-3-pyridinyl)-3-(cyanomethyl)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,6-dioxopyrimidin-5-yl]-2-fluorobenzonitrile is N#CCn1c(N2CC3(C2)CC(F)(F)C3)c(-c2ccc(F)c(C#N)c2)c(=O)n(-c2cncc(Cl)c2)c1=O.

What is the InChIKey of 5-[1-(5-chloro-3-pyridinyl)-3-(cyanomethyl)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,6-dioxopyrimidin-5-yl]-2-fluorobenzonitrile?

The InChIKey is XGXDWRSGIMMWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N6O2/c25-16-6-17(9-31-8-16)34-21(35)19(14-1-2-18(26)15(5-14)7-30)20(33(4-3-29)22(34)36)32-12-23(13-32)10-24(27,28)11-23/h1-2,5-6,8-9H,4,10-13H2.

What are the key properties of 5-[1-(5-chloro-3-pyridinyl)-3-(cyanomethyl)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,6-dioxopyrimidin-5-yl]-2-fluorobenzonitrile?

5-[1-(5-chloro-3-pyridinyl)-3-(cyanomethyl)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,6-dioxopyrimidin-5-yl]-2-fluorobenzonitrile has a molecular weight of 512.88 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(5-chloro-3-pyridinyl)-3-(cyanomethyl)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,6-dioxopyrimidin-5-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 176510813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).