2-[3-(5-methylpyridazin-3-yl)-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile

C24H21F3N6O3 — CID 176510513

About 2-[3-(5-methylpyridazin-3-yl)-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile

2-[3-(5-methylpyridazin-3-yl)-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile (PubChem CID 176510513) has the molecular formula C24H21F3N6O3 and a molecular weight of 498.47 g/mol. Its IUPAC name is 2-[3-(5-methylpyridazin-3-yl)-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-(5-methylpyridazin-3-yl)-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile
• PubChem CID: 176510513
• Molecular Formula: C24H21F3N6O3
• Molecular Weight: 498.47 g/mol
• Exact Mass: 498.16
• IUPAC Name: 2-[3-(5-methylpyridazin-3-yl)-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile
• SMILES: Cc1cnnc(-n2c(=O)c(Cc3cc(F)c(F)c(F)c3)c(N3CC4(CCOC4)C3)n(CC#N)c2=O)c1
• InChI: InChI=1S/C24H21F3N6O3/c1-14-6-19(30-29-10-14)33-22(34)16(7-15-8-17(25)20(27)18(26)9-15)21(32(4-3-28)23(33)35)31-11-24(12-31)2-5-36-13-24/h6,8-10H,2,4-5,7,11-13H2,1H3
• InChIKey: XKLJDDFWIWUEOD-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 106.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.47
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-methylpyridazin-3-yl)-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile?

The IUPAC name of 2-[3-(5-methylpyridazin-3-yl)-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile (CID 176510513) is 2-[3-(5-methylpyridazin-3-yl)-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[3-(5-methylpyridazin-3-yl)-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile?

The canonical SMILES for 2-[3-(5-methylpyridazin-3-yl)-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile is Cc1cnnc(-n2c(=O)c(Cc3cc(F)c(F)c(F)c3)c(N3CC4(CCOC4)C3)n(CC#N)c2=O)c1.

What is the InChIKey of 2-[3-(5-methylpyridazin-3-yl)-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile?

The InChIKey is XKLJDDFWIWUEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3/c1-14-6-19(30-29-10-14)33-22(34)16(7-15-8-17(25)20(27)18(26)9-15)21(32(4-3-28)23(33)35)31-11-24(12-31)2-5-36-13-24/h6,8-10H,2,4-5,7,11-13H2,1H3.

What are the key properties of 2-[3-(5-methylpyridazin-3-yl)-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile?

2-[3-(5-methylpyridazin-3-yl)-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile has a molecular weight of 498.47 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-methylpyridazin-3-yl)-6-(6-oxa-2-azaspiro[3.4]octan-2-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).