1-(2,2-dimethylpropyl)-5-[5-(1,5-dimethylpyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid

C26H34F3N7O4 — CID 173042348

About 1-(2,2-dimethylpropyl)-5-[5-(1,5-dimethylpyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid

1-(2,2-dimethylpropyl)-5-[5-(1,5-dimethylpyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 173042348) has the molecular formula C26H34F3N7O4 and a molecular weight of 565.60 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-5-[5-(1,5-dimethylpyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropyl)-5-[5-(1,5-dimethylpyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 173042348
• Molecular Formula: C26H34F3N7O4
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.26
• IUPAC Name: 1-(2,2-dimethylpropyl)-5-[5-(1,5-dimethylpyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(C(=O)N2CC3CCC2CN3c2ccc3c(n2)n(C)c(=O)n3CC(C)(C)C)nn1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H33N7O2.C2HF3O2/c1-15-11-18(26-28(15)6)22(32)30-13-16-7-8-17(30)12-29(16)20-10-9-19-21(25-20)27(5)23(33)31(19)14-24(2,3)4;3-2(4,5)1(6)7/h9-11,16-17H,7-8,12-14H2,1-6H3;(H,6,7)
• InChIKey: ILCTZLPAVCZJKA-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 118.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-5-[5-(1,5-dimethylpyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-(2,2-dimethylpropyl)-5-[5-(1,5-dimethylpyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid (CID 173042348) is 1-(2,2-dimethylpropyl)-5-[5-(1,5-dimethylpyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-(2,2-dimethylpropyl)-5-[5-(1,5-dimethylpyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-(2,2-dimethylpropyl)-5-[5-(1,5-dimethylpyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)N2CC3CCC2CN3c2ccc3c(n2)n(C)c(=O)n3CC(C)(C)C)nn1C.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(2,2-dimethylpropyl)-5-[5-(1,5-dimethylpyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is ILCTZLPAVCZJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O2.C2HF3O2/c1-15-11-18(26-28(15)6)22(32)30-13-16-7-8-17(30)12-29(16)20-10-9-19-21(25-20)27(5)23(33)31(19)14-24(2,3)4;3-2(4,5)1(6)7/h9-11,16-17H,7-8,12-14H2,1-6H3;(H,6,7).

What are the key properties of 1-(2,2-dimethylpropyl)-5-[5-(1,5-dimethylpyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid?

1-(2,2-dimethylpropyl)-5-[5-(1,5-dimethylpyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 565.60 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpropyl)-5-[5-(1,5-dimethylpyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173042348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).