2-[6-(3-azabicyclo[3.2.2]nonan-3-yl)-3-imidazo[1,2-a]pyridin-3-yl-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile

C28H25F3N6O2 — CID 176510515

About 2-[6-(3-azabicyclo[3.2.2]nonan-3-yl)-3-imidazo[1,2-a]pyridin-3-yl-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile

2-[6-(3-azabicyclo[3.2.2]nonan-3-yl)-3-imidazo[1,2-a]pyridin-3-yl-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile (PubChem CID 176510515) has the molecular formula C28H25F3N6O2 and a molecular weight of 534.54 g/mol. Its IUPAC name is 2-[6-(3-azabicyclo[3.2.2]nonan-3-yl)-3-imidazo[1,2-a]pyridin-3-yl-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[6-(3-azabicyclo[3.2.2]nonan-3-yl)-3-imidazo[1,2-a]pyridin-3-yl-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile
• PubChem CID: 176510515
• Molecular Formula: C28H25F3N6O2
• Molecular Weight: 534.54 g/mol
• Exact Mass: 534.20
• IUPAC Name: 2-[6-(3-azabicyclo[3.2.2]nonan-3-yl)-3-imidazo[1,2-a]pyridin-3-yl-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile
• SMILES: N#CCn1c(N2CC3CCC(CC3)C2)c(Cc2cc(F)c(F)c(F)c2)c(=O)n(-c2cnc3ccccn23)c1=O
• InChI: InChI=1S/C28H25F3N6O2/c29-21-12-19(13-22(30)25(21)31)11-20-26(34-15-17-4-5-18(16-34)7-6-17)36(10-8-32)28(39)37(27(20)38)24-14-33-23-3-1-2-9-35(23)24/h1-3,9,12-14,17-18H,4-7,10-11,15-16H2
• InChIKey: DBHFNZNITNKNTF-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 88.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
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-(3-azabicyclo[3.2.2]nonan-3-yl)-3-imidazo[1,2-a]pyridin-3-yl-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile?

The IUPAC name of 2-[6-(3-azabicyclo[3.2.2]nonan-3-yl)-3-imidazo[1,2-a]pyridin-3-yl-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile (CID 176510515) is 2-[6-(3-azabicyclo[3.2.2]nonan-3-yl)-3-imidazo[1,2-a]pyridin-3-yl-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[6-(3-azabicyclo[3.2.2]nonan-3-yl)-3-imidazo[1,2-a]pyridin-3-yl-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile?

The canonical SMILES for 2-[6-(3-azabicyclo[3.2.2]nonan-3-yl)-3-imidazo[1,2-a]pyridin-3-yl-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile is N#CCn1c(N2CC3CCC(CC3)C2)c(Cc2cc(F)c(F)c(F)c2)c(=O)n(-c2cnc3ccccn23)c1=O.

What is the InChIKey of 2-[6-(3-azabicyclo[3.2.2]nonan-3-yl)-3-imidazo[1,2-a]pyridin-3-yl-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile?

The InChIKey is DBHFNZNITNKNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O2/c29-21-12-19(13-22(30)25(21)31)11-20-26(34-15-17-4-5-18(16-34)7-6-17)36(10-8-32)28(39)37(27(20)38)24-14-33-23-3-1-2-9-35(23)24/h1-3,9,12-14,17-18H,4-7,10-11,15-16H2.

What are the key properties of 2-[6-(3-azabicyclo[3.2.2]nonan-3-yl)-3-imidazo[1,2-a]pyridin-3-yl-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile?

2-[6-(3-azabicyclo[3.2.2]nonan-3-yl)-3-imidazo[1,2-a]pyridin-3-yl-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile has a molecular weight of 534.54 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3-azabicyclo[3.2.2]nonan-3-yl)-3-imidazo[1,2-a]pyridin-3-yl-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).