[1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-4-yl] 2,2,2-trifluoroacetate

C₂₃H₂₂ClF₃N₈O₃ — CID 129097499

About [1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-4-yl] 2,2,2-trifluoroacetate

[1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 129097499) has the molecular formula C₂₃H₂₂ClF₃N₈O₃ and a molecular weight of 550.93 g/mol. Its IUPAC name is [1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 129097499
• Molecular Formula: C₂₃H₂₂ClF₃N₈O₃
• Molecular Weight: 550.93 g/mol
• Exact Mass: 550.15
• IUPAC Name: [1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-4-yl] 2,2,2-trifluoroacetate
• SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2cncn2c1N1CCC(OC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C23H22ClF3N8O3/c1-12(31-20(36)17-18(28)32-35-6-2-5-30-19(17)35)14-9-15(24)16-10-29-11-34(16)21(14)33-7-3-13(4-8-33)38-22(37)23(25,26)27/h2,5-6,9-13H,3-4,7-8H2,1H3,(H2,28,32)(H,31,36)
• InChIKey: JPEVHRPKFZUKSQ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 132.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.93
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-4-yl] 2,2,2-trifluoroacetate (CID 129097499) is [1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-4-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-4-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-4-yl] 2,2,2-trifluoroacetate is CC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2cncn2c1N1CCC(OC(=O)C(F)(F)F)CC1.

What is the InChIKey of [1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-4-yl] 2,2,2-trifluoroacetate?

The InChIKey is JPEVHRPKFZUKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N8O3/c1-12(31-20(36)17-18(28)32-35-6-2-5-30-19(17)35)14-9-15(24)16-10-29-11-34(16)21(14)33-7-3-13(4-8-33)38-22(37)23(25,26)27/h2,5-6,9-13H,3-4,7-8H2,1H3,(H2,28,32)(H,31,36).

What are the key properties of [1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-4-yl] 2,2,2-trifluoroacetate?

[1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 550.93 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloroimidazo[1,5-a]pyridin-5-yl]piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 129097499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129097499 — identifiers, structure, computed properties (public domain)

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