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

C24H17ClF5N5O2 — CID 176510780

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

2-[3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-5-[3-(difluoromethyl)-4-fluorophenyl]-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 176510780) has the molecular formula C24H17ClF5N5O2 and a molecular weight of 537.88 g/mol. Its IUPAC name is 2-[3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-5-[3-(difluoromethyl)-4-fluorophenyl]-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-5-[3-(difluoromethyl)-4-fluorophenyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
• PubChem CID: 176510780
• Molecular Formula: C24H17ClF5N5O2
• Molecular Weight: 537.88 g/mol
• Exact Mass: 537.10
• IUPAC Name: 2-[3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-5-[3-(difluoromethyl)-4-fluorophenyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
• SMILES: N#CCn1c(N2CC3(C2)CC(F)(F)C3)c(-c2ccc(F)c(C(F)F)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
• InChI: InChI=1S/C24H17ClF5N5O2/c25-14-6-15(8-32-7-14)35-21(36)18(13-1-2-17(26)16(5-13)19(27)28)20(34(4-3-31)22(35)37)33-11-23(12-33)9-24(29,30)10-23/h1-2,5-8,19H,4,9-12H2
• InChIKey: LWWBXZOSQSGYSG-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 83.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.88
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-5-[3-(difluoromethyl)-4-fluorophenyl]-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 176510780) is 2-[3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-5-[3-(difluoromethyl)-4-fluorophenyl]-2,4-dioxopyrimidin-1-yl]acetonitrile.

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

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

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

The InChIKey is LWWBXZOSQSGYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF5N5O2/c25-14-6-15(8-32-7-14)35-21(36)18(13-1-2-17(26)16(5-13)19(27)28)20(34(4-3-31)22(35)37)33-11-23(12-33)9-24(29,30)10-23/h1-2,5-8,19H,4,9-12H2.

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

2-[3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-5-[3-(difluoromethyl)-4-fluorophenyl]-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 537.88 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-5-[3-(difluoromethyl)-4-fluorophenyl]-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).