[2,6-dimethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-piperidin-1-ylmethanone

C28H27F3N6O — CID 168822570

About [2,6-dimethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-piperidin-1-ylmethanone

[2,6-dimethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 168822570) has the molecular formula C28H27F3N6O and a molecular weight of 520.56 g/mol. Its IUPAC name is [2,6-dimethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [2,6-dimethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-piperidin-1-ylmethanone
• PubChem CID: 168822570
• Molecular Formula: C28H27F3N6O
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.22
• IUPAC Name: [2,6-dimethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-piperidin-1-ylmethanone
• SMILES: C#CCn1cc(-c2cnc3c(Cc4cc(C)c(C(=O)N5CCCCC5)c(C)c4)nccn23)c(C(F)(F)F)n1
• InChI: InChI=1S/C28H27F3N6O/c1-4-9-36-17-21(25(34-36)28(29,30)31)23-16-33-26-22(32-8-12-37(23)26)15-20-13-18(2)24(19(3)14-20)27(38)35-10-6-5-7-11-35/h1,8,12-14,16-17H,5-7,9-11,15H2,2-3H3
• InChIKey: MMAXERCMNVEISU-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 68.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-piperidin-1-ylmethanone?

The IUPAC name of [2,6-dimethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-piperidin-1-ylmethanone (CID 168822570) is [2,6-dimethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-piperidin-1-ylmethanone.

What is the SMILES notation for [2,6-dimethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-piperidin-1-ylmethanone?

The canonical SMILES for [2,6-dimethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-piperidin-1-ylmethanone is C#CCn1cc(-c2cnc3c(Cc4cc(C)c(C(=O)N5CCCCC5)c(C)c4)nccn23)c(C(F)(F)F)n1.

What is the InChIKey of [2,6-dimethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-piperidin-1-ylmethanone?

The InChIKey is MMAXERCMNVEISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O/c1-4-9-36-17-21(25(34-36)28(29,30)31)23-16-33-26-22(32-8-12-37(23)26)15-20-13-18(2)24(19(3)14-20)27(38)35-10-6-5-7-11-35/h1,8,12-14,16-17H,5-7,9-11,15H2,2-3H3.

What are the key properties of [2,6-dimethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-piperidin-1-ylmethanone?

[2,6-dimethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 520.56 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dimethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 168822570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).