2-[5-(3-chloro-4-fluorophenyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-3-[6-(difluoromethyl)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile

C23H16ClF5N6O2 — CID 176510468

About 2-[5-(3-chloro-4-fluorophenyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-3-[6-(difluoromethyl)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[5-(3-chloro-4-fluorophenyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-3-[6-(difluoromethyl)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 176510468) has the molecular formula C23H16ClF5N6O2 and a molecular weight of 538.86 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-3-[6-(difluoromethyl)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[5-(3-chloro-4-fluorophenyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-3-[6-(difluoromethyl)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
• PubChem CID: 176510468
• Molecular Formula: C23H16ClF5N6O2
• Molecular Weight: 538.86 g/mol
• Exact Mass: 538.09
• IUPAC Name: 2-[5-(3-chloro-4-fluorophenyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-3-[6-(difluoromethyl)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
• SMILES: N#CCn1c(N2CC3(C2)CC(F)(F)C3)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(C(F)F)n2)c1=O
• InChI: InChI=1S/C23H16ClF5N6O2/c24-13-5-12(1-2-14(13)25)17-19(33-10-22(11-33)8-23(28,29)9-22)34(4-3-30)21(37)35(20(17)36)16-7-31-6-15(32-16)18(26)27/h1-2,5-7,18H,4,8-11H2
• InChIKey: LQQPHJOHABSUJC-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 96.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.86
LogP ≤ 5	3.95
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-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-3-[6-(difluoromethyl)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?

The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-3-[6-(difluoromethyl)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 176510468) is 2-[5-(3-chloro-4-fluorophenyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-3-[6-(difluoromethyl)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[5-(3-chloro-4-fluorophenyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-3-[6-(difluoromethyl)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?

The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-3-[6-(difluoromethyl)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile is N#CCn1c(N2CC3(C2)CC(F)(F)C3)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(C(F)F)n2)c1=O.

What is the InChIKey of 2-[5-(3-chloro-4-fluorophenyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-3-[6-(difluoromethyl)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?

The InChIKey is LQQPHJOHABSUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF5N6O2/c24-13-5-12(1-2-14(13)25)17-19(33-10-22(11-33)8-23(28,29)9-22)34(4-3-30)21(37)35(20(17)36)16-7-31-6-15(32-16)18(26)27/h1-2,5-7,18H,4,8-11H2.

What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-3-[6-(difluoromethyl)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?

2-[5-(3-chloro-4-fluorophenyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-3-[6-(difluoromethyl)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 538.86 g/mol, XLogP of 3.95, 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-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-3-[6-(difluoromethyl)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).