2-[6-(8-hydroxy-2-azaspiro[4.4]nonan-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile

C27H26F3N5O3 — CID 176510576

About 2-[6-(8-hydroxy-2-azaspiro[4.4]nonan-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile

2-[6-(8-hydroxy-2-azaspiro[4.4]nonan-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile (PubChem CID 176510576) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is 2-[6-(8-hydroxy-2-azaspiro[4.4]nonan-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[6-(8-hydroxy-2-azaspiro[4.4]nonan-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile
• PubChem CID: 176510576
• Molecular Formula: C27H26F3N5O3
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.20
• IUPAC Name: 2-[6-(8-hydroxy-2-azaspiro[4.4]nonan-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile
• SMILES: Cc1cncc(-n2c(=O)c(Cc3cc(F)c(F)c(F)c3)c(N3CCC4(CCC(O)C4)C3)n(CC#N)c2=O)c1
• InChI: InChI=1S/C27H26F3N5O3/c1-16-8-18(14-32-13-16)35-25(37)20(9-17-10-21(28)23(30)22(29)11-17)24(34(7-5-31)26(35)38)33-6-4-27(15-33)3-2-19(36)12-27/h8,10-11,13-14,19,36H,2-4,6-7,9,12,15H2,1H3
• InChIKey: RUSFMWOGGJCQDK-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(8-hydroxy-2-azaspiro[4.4]nonan-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile?

The IUPAC name of 2-[6-(8-hydroxy-2-azaspiro[4.4]nonan-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile (CID 176510576) is 2-[6-(8-hydroxy-2-azaspiro[4.4]nonan-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[6-(8-hydroxy-2-azaspiro[4.4]nonan-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile?

The canonical SMILES for 2-[6-(8-hydroxy-2-azaspiro[4.4]nonan-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile is Cc1cncc(-n2c(=O)c(Cc3cc(F)c(F)c(F)c3)c(N3CCC4(CCC(O)C4)C3)n(CC#N)c2=O)c1.

What is the InChIKey of 2-[6-(8-hydroxy-2-azaspiro[4.4]nonan-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile?

The InChIKey is RUSFMWOGGJCQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c1-16-8-18(14-32-13-16)35-25(37)20(9-17-10-21(28)23(30)22(29)11-17)24(34(7-5-31)26(35)38)33-6-4-27(15-33)3-2-19(36)12-27/h8,10-11,13-14,19,36H,2-4,6-7,9,12,15H2,1H3.

What are the key properties of 2-[6-(8-hydroxy-2-azaspiro[4.4]nonan-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile?

2-[6-(8-hydroxy-2-azaspiro[4.4]nonan-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile has a molecular weight of 525.53 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(8-hydroxy-2-azaspiro[4.4]nonan-2-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).