(2,2,2-trifluoroacetyl) 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C27H25F5N4O5 — CID 90114696

About (2,2,2-trifluoroacetyl) 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

(2,2,2-trifluoroacetyl) 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 90114696) has the molecular formula C27H25F5N4O5 and a molecular weight of 580.51 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 90114696
• Molecular Formula: C27H25F5N4O5
• Molecular Weight: 580.51 g/mol
• Exact Mass: 580.17
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NC1CC2CCCC(C1)N2C(=O)OC(=O)C(F)(F)F
• InChI: InChI=1S/C27H25F5N4O5/c1-14-22(35-10-4-9-21(23(35)33-14)40-13-18-19(28)7-3-8-20(18)29)24(37)34-15-11-16-5-2-6-17(12-15)36(16)26(39)41-25(38)27(30,31)32/h3-4,7-10,15-17H,2,5-6,11-13H2,1H3,(H,34,37)
• InChIKey: XYCGRVQBXCQGGW-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.51
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 90114696) is (2,2,2-trifluoroacetyl) 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NC1CC2CCCC(C1)N2C(=O)OC(=O)C(F)(F)F.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is XYCGRVQBXCQGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N4O5/c1-14-22(35-10-4-9-21(23(35)33-14)40-13-18-19(28)7-3-8-20(18)29)24(37)34-15-11-16-5-2-6-17(12-15)36(16)26(39)41-25(38)27(30,31)32/h3-4,7-10,15-17H,2,5-6,11-13H2,1H3,(H,34,37).

What are the key properties of (2,2,2-trifluoroacetyl) 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

(2,2,2-trifluoroacetyl) 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 580.51 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 90114696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).